Detailed information for compound 944846

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.442 | Formula: C18H21N3O4S
  • H donors: 3 H acceptors: 4 LogP: 2.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1C(=O)N2C1SC([C@@H]2C(=O)O)(C)C)N/C=C(/c1ccccc1)\C
  • InChi: 1S/C18H21N3O4S/c1-10(11-7-5-4-6-8-11)9-19-17(25)20-12-14(22)21-13(16(23)24)18(2,3)26-15(12)21/h4-9,12-13,15H,1-3H3,(H,23,24)(H2,19,20,25)/b10-9+/t12?,13-,15?/m0/s1
  • InChiKey: GETDZIUHRCVXRH-YZVZDWPMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica cysteine proteinase, putative 0.0497 0.2748 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Plasmodium vivax vivapain-2 0.0933 0.6591 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1319 1 1
Onchocerca volvulus Cathepsin F homolog 0.0933 0.6591 1
Echinococcus multilocularis cathepsin b 0.1319 1 1
Echinococcus granulosus cathepsin L 0.02 0.0128 0.0128
Entamoeba histolytica cysteine proteinase, putative 0.0497 0.2748 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0636 0.3971 0.3971
Echinococcus granulosus carboxylesterase 5A 0.0289 0.0912 0.0912
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Giardia lamblia Cathepsin B precursor 0.0546 0.3181 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.02 0.0128 0.0128
Toxoplasma gondii cathepsin B 0.0546 0.3181 0.4724
Brugia malayi Papain family cysteine protease containing protein 0.02 0.0128 0.0128
Trypanosoma cruzi cysteine peptidase, putative 0.0933 0.6591 0.6547
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Entamoeba histolytica cysteine protease, putative 0.0933 0.6591 1
Onchocerca volvulus Cathepsin L homolog 0.0933 0.6591 1
Brugia malayi cathepsin L-like precursor 0.0636 0.3971 0.3971
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Brugia malayi cathepsin F-like cysteine proteinase 0.0297 0.098 0.098
Trypanosoma cruzi cysteine peptidase, putative 0.0497 0.2748 0.2654
Echinococcus multilocularis acetylcholinesterase 0.0289 0.0912 0.0912
Plasmodium falciparum cysteine proteinase falcipain 3 0.0933 0.6591 1
Schistosoma mansoni cathepsin F (C01 family) 0.0933 0.6591 0.6591
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Loa Loa (eye worm) cathepsin B 0.0546 0.3181 0.3181
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.02 0.0128 0.0128
Brugia malayi fibroinase precursor 0.02 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.02 0.0128 0.0128
Brugia malayi Papain family cysteine protease containing protein 0.02 0.0128 0.0128
Brugia malayi cathepsin F-like cysteine proteinase 0.02 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0289 0.0912 0.0912
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.02 0.0128 0.0128
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Brugia malayi Carboxylesterase family protein 0.0289 0.0912 0.0912
Leishmania major cysteine peptidase A (CPA) 0.0933 0.6591 1
Schistosoma mansoni cathepsin s 0.0297 0.098 0.098
Schistosoma mansoni subfamily C1A unassigned peptidase (C01 family) 0.02 0.0128 0.0128
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Trypanosoma cruzi cruzipain precursor, putative 0.0933 0.6591 0.6547
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Schistosoma mansoni cathepsin S (C01 family) 0.02 0.0128 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0636 0.3971 0.5946
Brugia malayi cahepsin L-like non-peptiedase homolog 0.02 0.0128 0.0128
Loa Loa (eye worm) cysteine protease 0.0933 0.6591 0.6591
Entamoeba histolytica cysteine proteinase, putative 0.0497 0.2748 0.4054
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0497 0.2748 0.2748
Trypanosoma cruzi cysteine peptidase, putative 0.0297 0.098 0.0863
Loa Loa (eye worm) hypothetical protein 0.0557 0.3274 0.3274
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Onchocerca volvulus 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0933 0.6591 0.6591
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Loa Loa (eye worm) ctsf protein 0.0933 0.6591 0.6591
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Echinococcus multilocularis cysteine protease 0.0933 0.6591 0.6591
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0497 0.2748 0.4054
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Echinococcus granulosus cathepsin L cysteine proteinase 0.0933 0.6591 0.6591
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.1319 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0701 0.4541 0.4541
Plasmodium vivax unspecified product 0.0497 0.2748 0.4054
Onchocerca volvulus 0.0933 0.6591 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0297 0.098 0.098
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Echinococcus multilocularis cathepsin L 0.0497 0.2748 0.2748
Toxoplasma gondii cathepsin CPL 0.0933 0.6591 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0933 0.6591 0.6591
Brugia malayi cathepsin Z-like cysteine proteinase 0.02 0.0128 0.0128
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0933 0.6591 0.6591
Echinococcus multilocularis carboxylesterase 5A 0.0289 0.0912 0.0912
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Echinococcus granulosus cathepsin L 0.0497 0.2748 0.2748
Loa Loa (eye worm) fibroinase 0.0933 0.6591 0.6591
Echinococcus granulosus cathepsin L cysteine protease 0.0497 0.2748 0.2748
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0933 0.6591 0.6591
Brugia malayi Papain family cysteine protease containing protein 0.02 0.0128 0.0128
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1319 1 1
Echinococcus granulosus cathepsin b 0.1319 1 1
Loa Loa (eye worm) carboxylesterase 0.0289 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0599 0.3649 0.5448
Schistosoma mansoni cathepsin B (C01 family) 0.02 0.0128 0.0128
Echinococcus granulosus cathepsin l1 0.0933 0.6591 0.6591
Entamoeba histolytica cysteine proteinase, putative 0.0933 0.6591 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0289 0.0912 0.0912
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0497 0.2748 0.2654
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Brugia malayi Carboxylesterase family protein 0.0289 0.0912 0.0912
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0546 0.3181 0.1127
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0546 0.3181 0.4724
Brugia malayi Papain family cysteine protease containing protein 0.0497 0.2748 0.2748
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Onchocerca volvulus 0.0933 0.6591 1
Brugia malayi Papain family cysteine protease containing protein 0.0933 0.6591 0.6591
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.02 0.0128 0.0128
Echinococcus multilocularis cathepsin L cysteine protease 0.0933 0.6591 0.6591
Brugia malayi cathepsin L precursor 0.02 0.0128 0.0128
Onchocerca volvulus 0.0636 0.3971 0.5946
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Schistosoma mansoni voltage-gated potassium channel 0.0701 0.4541 0.4541
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Echinococcus granulosus cysteine protease 0.0497 0.2748 0.2748
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.02 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0636 0.3971 0.3971
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.02 0.0128 0.0128
Schistosoma mansoni cathepsin F (C01 family) 0.0933 0.6591 0.6591
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1319 1 1
Giardia lamblia Cathepsin B precursor 0.0546 0.3181 1
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.02 0.0128 0.0128
Plasmodium vivax vivapain-1 0.0497 0.2748 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0933 0.6591 0.6547
Plasmodium vivax vivapain-3 0.0497 0.2748 0.4054
Echinococcus multilocularis acetylcholinesterase 0.0289 0.0912 0.0912
Loa Loa (eye worm) acetylcholinesterase 1 0.0289 0.0912 0.0912
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Echinococcus multilocularis cysteine protease 0.0933 0.6591 0.6591
Echinococcus granulosus cathepsin b 0.1319 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0599 0.3649 0.5448
Echinococcus granulosus acetylcholinesterase 0.0289 0.0912 0.0912
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0642 0.4021 0.4021
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Echinococcus multilocularis cathepsin L 0.02 0.0128 0.0128
Echinococcus granulosus cathepsin l cysteine peptidase 0.0933 0.6591 0.6591
Entamoeba histolytica cysteine proteinase 1, putative 0.0497 0.2748 0.4054
Schistosoma mansoni cathepsin C 0.02 0.0128 0.0128
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1319 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1319 1 1
Onchocerca volvulus 0.0933 0.6591 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Trypanosoma cruzi cruzipain precursor, putative 0.0297 0.098 0.0863
Loa Loa (eye worm) papain family cysteine protease containing protein 0.02 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.098 0.098
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0642 0.4021 0.4021
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Entamoeba histolytica cysteine proteinase, putative 0.0933 0.6591 1
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Entamoeba histolytica cysteine proteinase, putative 0.0497 0.2748 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0546 0.3181 0.3181
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0497 0.2748 0.4054
Brugia malayi Cathepsin L-like precursor 0.0636 0.3971 0.3971
Loa Loa (eye worm) cysteine proteinase cathepsin Z 0.02 0.0128 0.0128
Entamoeba histolytica cysteine proteinase 2 0.0497 0.2748 0.4054
Loa Loa (eye worm) hypothetical protein 0.0636 0.3971 0.3971
Echinococcus granulosus acetylcholinesterase 0.0289 0.0912 0.0912
Onchocerca volvulus Cathepsin L homolog 0.0933 0.6591 1
Onchocerca volvulus 0.0933 0.6591 1
Giardia lamblia Cathepsin B precursor 0.0546 0.3181 1
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Trypanosoma cruzi cysteine peptidase, putative 0.0933 0.6591 0.6547
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0642 0.4021 0.4021
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0497 0.2748 0.4054
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0546 0.3181 0.3093
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0933 0.6591 1
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Brugia malayi Cathepsin L-like cysteine proteinase 0.0636 0.3971 0.3971
Loa Loa (eye worm) hypothetical protein 0.0636 0.3971 0.3971
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Trypanosoma cruzi cysteine proteinase, putative 0.0497 0.2748 0.2654
Brugia malayi Cathepsin L-like precursor 0.0297 0.098 0.098
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Trypanosoma cruzi cysteine peptidase, putative 0.0933 0.6591 0.6547
Loa Loa (eye worm) hypothetical protein 0.0297 0.098 0.098
Entamoeba histolytica cysteine proteinase, putative 0.0636 0.3971 0.5946
Plasmodium vivax unspecified product 0.0297 0.098 0.1319
Echinococcus granulosus cathepsin l1 0.0636 0.3971 0.3971
Brugia malayi cathepsin L-like cysteine proteinase 0.02 0.0128 0.0128
Trypanosoma cruzi cysteine protease, putative 0.0497 0.2748 0.2654
Echinococcus multilocularis cathepsin b 0.1319 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0933 0.6591 0.6591
Plasmodium vivax vivapain-2 0.0933 0.6591 1
Trypanosoma cruzi cysteine proteinase, putative 0.0497 0.2748 0.2654
Schistosoma mansoni subfamily C1A non-peptidase homologue (C01 family) 0.02 0.0128 0.0128
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0636 0.3971 0.3893
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0933 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.0933 0.6591 0.6591
Brugia malayi cathepsin Z-like cysteine proteinase 0.02 0.0128 0.0128
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0642 0.4021 0.4021
Loa Loa (eye worm) hypothetical protein 0.02 0.0128 0.0128
Brugia malayi Papain family cysteine protease containing protein 0.0497 0.2748 0.2748
Entamoeba histolytica cysteine protease, putative 0.0497 0.2748 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0933 0.6591 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0636 0.3971 0.5946
Leishmania major cathepsin L-like protease 0.0933 0.6591 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.098 0.098
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0933 0.6591 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0297 0.098 0.098
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0933 0.6591 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0497 0.2748 0.2748
Brugia malayi Cathepsin L-like precursor 0.0933 0.6591 0.6591
Onchocerca volvulus 0.0933 0.6591 1
Onchocerca volvulus 0.0933 0.6591 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0497 0.2748 0.2748
Brugia malayi Cathepsin L-like precursor 0.0636 0.3971 0.3971
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0933 0.6591 1

Activities

No activities found for this compound.

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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