Detailed information for compound 1223006

Basic information

Technical information
  • TDR Targets ID: 1223006
  • Name: NCGC00013836
  • MW: 399.525 | Formula: C12H16Cl5NO3
  • H donors: 3 H acceptors: 3 LogP: 3.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl.OCCN(CCO)CC
  • InChi: 1S/C6HCl5O.C6H15NO2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-7(3-5-8)4-6-9/h12H;8-9H,2-6H2,1H3
  • InChiKey: SEIIVYZZBVWVTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NSC-77552
  • 2-(ethyl-(2-hydroxyethyl)amino)ethanol; 2,3,4,5,6-pentachlorophenol
  • NCI60_041709
  • NSC77552
  • NCI77552

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0108 0.1294 0.1294
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0136 0.1898 0.1898
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0108 0.1294 0.1294
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0289 0.0289
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0197 0.3193 1
Plasmodium vivax unspecified product 0.0108 0.1294 0.4054
Plasmodium vivax vivapain-3 0.0108 0.1294 0.4054
Echinococcus multilocularis cathepsin L cysteine protease 0.0197 0.3193 0.3193
Loa Loa (eye worm) papain family cysteine protease containing protein 0.006 0.0263 0.0263
Brugia malayi Cathepsin L-like precursor 0.0136 0.1898 0.1898
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Onchocerca volvulus Cathepsin F homolog 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0289 0.0906
Echinococcus granulosus cathepsin b 0.0514 1 1
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Onchocerca volvulus Cathepsin L homolog 0.0197 0.3193 1
Schistosoma mansoni cathepsin s 0.006 0.0263 0.0263
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0514 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0108 0.1294 0.1294
Echinococcus granulosus cathepsin l cysteine peptidase 0.0197 0.3193 0.3193
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma cruzi cysteine peptidase, putative 0.0197 0.3193 0.3193
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.0289 0.0289
Plasmodium vivax vivapain-1 0.0108 0.1294 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0074 0.0556 0.0556
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0108 0.1294 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0197 0.3193 0.3193
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0514 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Onchocerca volvulus 0.0197 0.3193 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.0289 0.0906
Echinococcus multilocularis cysteine protease 0.0197 0.3193 0.3193
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Brugia malayi Papain family cysteine protease containing protein 0.0108 0.1294 0.1294
Echinococcus multilocularis cysteine protease 0.0197 0.3193 0.3193
Echinococcus multilocularis cathepsin L 0.0108 0.1294 0.1294
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0197 0.3193 0.3193
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.1898 0.5946
Entamoeba histolytica cysteine proteinase, putative 0.0108 0.1294 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.006 0.0263 0.0263
Entamoeba histolytica cysteine proteinase, putative 0.0136 0.1898 0.5946
Entamoeba histolytica cysteine proteinase, putative 0.0108 0.1294 0.4054
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0074 0.0556 0.5
Trypanosoma cruzi cysteine proteinase, putative 0.0108 0.1294 0.1294
Plasmodium vivax vivapain-2 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0263 0.0263
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0289 0.0289
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0289 0.0906
Brugia malayi cathepsin F-like cysteine proteinase 0.006 0.0263 0.0263
Entamoeba histolytica cysteine proteinase, putative 0.0108 0.1294 0.4054
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.0289 0.0935
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0108 0.1294 0.3462
Loa Loa (eye worm) hypothetical protein 0.006 0.0263 0.0263
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Brugia malayi Cathepsin L-like precursor 0.006 0.0263 0.0263
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.006 0.0263 0.0263
Trypanosoma cruzi cruzipain precursor, putative 0.006 0.0263 0.0263
Entamoeba histolytica cysteine proteinase, putative 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Brugia malayi MAP kinase sur-1 0.0062 0.0289 0.0289
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0074 0.0556 0.0556
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.3193 0.3193
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0192 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0136 0.1898 0.5946
Echinococcus granulosus cathepsin L cysteine proteinase 0.0197 0.3193 0.3193
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0197 0.3193 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.0556 0.0556
Loa Loa (eye worm) hypothetical protein 0.0136 0.1898 0.1898
Onchocerca volvulus Cathepsin L homolog 0.0197 0.3193 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.0289 0.0289
Brugia malayi PAS domain containing protein 0.0059 0.0229 0.0229
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0514 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Brugia malayi cathepsin L-like precursor 0.0136 0.1898 0.1898
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.0556 0.5
Echinococcus multilocularis cathepsin b 0.0514 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0197 0.3193 0.3193
Trypanosoma brucei cysteine peptidase C (CPC) 0.0192 0.3093 0.9656
Echinococcus granulosus cathepsin L 0.0108 0.1294 0.1294
Onchocerca volvulus 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Loa Loa (eye worm) fibroinase 0.0197 0.3193 0.3193
Brugia malayi Papain family cysteine protease containing protein 0.0197 0.3193 0.3193
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0074 0.0556 0.0917
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.0556 0.0556
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0192 0.3093 0.9687
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Onchocerca volvulus 0.0197 0.3193 1
Echinococcus granulosus cysteine protease 0.0108 0.1294 0.1294
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Loa Loa (eye worm) ctsf protein 0.0197 0.3193 0.3193
Giardia lamblia Cathepsin B precursor 0.0192 0.3093 1
Entamoeba histolytica cysteine proteinase, putative 0.0197 0.3193 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0263 0.0263
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0229 0.0229
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0108 0.1294 0.1294
Brugia malayi Cathepsin L-like cysteine proteinase 0.0136 0.1898 0.1898
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0197 0.3193 0.3193
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0514 1 1
Entamoeba histolytica cysteine proteinase 2 0.0108 0.1294 0.4054
Echinococcus granulosus cathepsin l1 0.0197 0.3193 0.3193
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Trypanosoma cruzi cruzipain precursor, putative 0.0197 0.3193 0.3193
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0355 0.0355
Onchocerca volvulus 0.0197 0.3193 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0192 0.3093 0.3093
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.0556 0.5
Echinococcus granulosus cathepsin l1 0.0136 0.1898 0.1898
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0289 0.0289
Trypanosoma cruzi cysteine peptidase, putative 0.0108 0.1294 0.1294
Trypanosoma cruzi cysteine peptidase, putative 0.0197 0.3193 0.3193
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Brugia malayi hypoxia-induced factor 1 0.0182 0.2872 0.2872
Toxoplasma gondii cathepsin B 0.0192 0.3093 0.9687
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0108 0.1294 0.1294
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Giardia lamblia Cathepsin B precursor 0.0192 0.3093 1
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Brugia malayi Cathepsin L-like precursor 0.0136 0.1898 0.1898
Plasmodium falciparum cysteine proteinase falcipain 1 0.0108 0.1294 0.4054
Onchocerca volvulus 0.0197 0.3193 1
Trypanosoma cruzi cysteine peptidase, putative 0.0197 0.3193 0.3193
Entamoeba histolytica cysteine proteinase 1, putative 0.0108 0.1294 0.4054
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0289 0.0289
Loa Loa (eye worm) cathepsin B 0.0192 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0136 0.1898 0.1898
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.2872 0.2872
Trypanosoma cruzi cysteine protease, putative 0.0108 0.1294 0.1294
Onchocerca volvulus 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0197 0.3193 0.3193
Toxoplasma gondii cathepsin CPL 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0108 0.1294 0.3462
Giardia lamblia Cathepsin B precursor 0.0192 0.3093 1
Loa Loa (eye worm) cysteine protease 0.0197 0.3193 0.3193
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0289 0.0906
Plasmodium vivax vivapain-2 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0514 1 1
Echinococcus multilocularis cathepsin b 0.0514 1 1
Brugia malayi Cathepsin L-like precursor 0.0197 0.3193 0.3193
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0197 0.3193 0.3193
Onchocerca volvulus 0.0197 0.3193 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0192 0.3093 0.9656
Echinococcus multilocularis cathepsin L cysteine protease 0.0197 0.3193 0.3193
Schistosoma mansoni single-minded 0.0059 0.0229 0.0229
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0197 0.3193 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0289 0.0289
Onchocerca volvulus 0.0136 0.1898 0.5946
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.0289 0.0289
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0289 0.0906
Loa Loa (eye worm) hypothetical protein 0.0197 0.32 0.32
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Echinococcus granulosus cathepsin b 0.0514 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0108 0.1294 0.4054
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0514 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0108 0.1294 0.1294
Plasmodium vivax unspecified product 0.006 0.0263 0.0822
Schistosoma mansoni cathepsin F (C01 family) 0.0136 0.1898 0.1898
Leishmania major cysteine peptidase A (CPA) 0.0197 0.3193 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0197 0.3193 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0197 0.3193 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.1898 0.1898
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Entamoeba histolytica cysteine proteinase, putative 0.0108 0.1294 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0197 0.3193 0.3193
Leishmania major cathepsin L-like protease 0.0197 0.3193 1
Entamoeba histolytica cysteine protease, putative 0.0108 0.1294 0.4054
Echinococcus granulosus cathepsin L cysteine protease 0.0108 0.1294 0.1294
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0197 0.3193 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0197 0.3193 1
Brugia malayi hypothetical protein 0.0197 0.32 0.32

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.258925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.995262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.863 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.815 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.744 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.733 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.731 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.69 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.667 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.643 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.625 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.516 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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