Detailed information for compound 36099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.774 | Formula: C19H14ClF3N2O3
  • H donors: 1 H acceptors: 2 LogP: 5.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1Cn1nc(c(c1O)Cc1ccc2c(c1)OCO2)C(F)(F)F
  • InChi: 1S/C19H14ClF3N2O3/c20-14-4-2-1-3-12(14)9-25-18(26)13(17(24-25)19(21,22)23)7-11-5-6-15-16(8-11)28-10-27-15/h1-6,8,26H,7,9-10H2
  • InChiKey: CQRBXJONPOVKKK-UHFFFAOYSA-N  


Substructure search Similarity search

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
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0329 0.2811 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0329 0.2811 0.2811
Trypanosoma cruzi cruzipain precursor, putative 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0176 0.1015 0.3201
Loa Loa (eye worm) hypothetical protein 0.0175 0.1 0.1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Loa Loa (eye worm) hypothetical protein 0.0127 0.0438 0.0438
Echinococcus granulosus cathepsin L 0.0104 0.0169 0.0169
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0248 0.1862 0.1862
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Onchocerca volvulus 0.0176 0.1015 1
Onchocerca volvulus 0.0176 0.1015 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0127 0.0438 0.0438
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0329 0.2811 1
Loa Loa (eye worm) hypothetical protein 0.021 0.142 0.142
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma cruzi cysteine proteinase, putative 0.0104 0.0169 0.0169
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Schistosoma mansoni cathepsin F (C01 family) 0.0176 0.1015 0.1015
Loa Loa (eye worm) hypothetical protein 0.0148 0.0684 0.0684
Loa Loa (eye worm) hypothetical protein 0.0237 0.1736 0.1736
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.0438 0.1018
Entamoeba histolytica cysteine proteinase, putative 0.0176 0.1015 1
Echinococcus multilocularis cathepsin b 0.0941 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Leishmania major cysteine peptidase A (CPA) 0.0176 0.1015 0.361
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0941 1 1
Loa Loa (eye worm) calpain family protein 1 0.0237 0.1736 0.1736
Onchocerca volvulus 0.0176 0.1015 1
Brugia malayi Papain family cysteine protease containing protein 0.0104 0.0169 0.0169
Onchocerca volvulus 0.0148 0.0684 0.427
Brugia malayi cathepsin L-like precursor 0.0127 0.0438 0.0438
Trypanosoma cruzi cysteine proteinase, putative 0.0104 0.0169 0.0169
Plasmodium vivax vivapain-1 0.0104 0.0169 0.1666
Echinococcus multilocularis cysteine protease 0.0176 0.1015 0.1015
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0176 0.1015 0.1015
Echinococcus multilocularis calpain family protein 1, d 0.0175 0.1 0.1
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Echinococcus multilocularis cathepsin L cysteine protease 0.0176 0.1015 0.1015
Loa Loa (eye worm) cathepsin B 0.0329 0.2811 0.2811
Echinococcus multilocularis cathepsin L cysteine protease 0.0176 0.1015 0.1015
Onchocerca volvulus Cathepsin F homolog 0.0176 0.1015 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0941 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma cruzi cysteine peptidase, putative 0.0176 0.1015 0.1015
Echinococcus granulosus cathepsin b 0.0941 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0104 0.0169 0.0169
Brugia malayi calpain family protein 1 0.0237 0.1736 0.1736
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0248 0.1862 0.1862
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Echinococcus granulosus cysteine protease 0.0104 0.0169 0.0169
Onchocerca volvulus Cathepsin L homolog 0.0176 0.1015 1
Giardia lamblia Cathepsin B precursor 0.0329 0.2811 0.5
Giardia lamblia Cathepsin B precursor 0.0329 0.2811 0.5
Echinococcus granulosus calpain A 0.0248 0.1862 0.1862
Loa Loa (eye worm) hypothetical protein 0.0127 0.0438 0.0438
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0104 0.0169 0.0169
Brugia malayi Papain family cysteine protease containing protein 0.0176 0.1015 0.1015
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0941 1 1
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Onchocerca volvulus 0.0176 0.1015 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.0438 0.0438
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0248 0.1862 0.1862
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Entamoeba histolytica cysteine protease, putative 0.0176 0.1015 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Echinococcus multilocularis calpain A 0.0248 0.1862 0.1862
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Brugia malayi Cathepsin L-like precursor 0.0127 0.0438 0.0438
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Onchocerca volvulus Cathepsin L homolog 0.0176 0.1015 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0248 0.1862 0.1862
Echinococcus multilocularis cathepsin b 0.0941 1 1
Loa Loa (eye worm) hypothetical protein 0.0941 1 1
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Loa Loa (eye worm) hypothetical protein 0.0176 0.1015 0.1015
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0329 0.2811 0.2811
Plasmodium vivax vivapain-2 0.0176 0.1015 1
Loa Loa (eye worm) fibroinase 0.0176 0.1015 0.1015
Echinococcus granulosus cathepsin b 0.0941 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0176 0.1015 0.1015
Plasmodium vivax unspecified product 0.0104 0.0169 0.1666
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0104 0.0169 0.0169
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0176 0.1015 0.3201
Entamoeba histolytica cysteine proteinase, putative 0.0127 0.0438 0.3182
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0941 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.0438 0.1018
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Echinococcus granulosus cathepsin L cysteine proteinase 0.0176 0.1015 0.1015
Toxoplasma gondii cathepsin B 0.0329 0.2811 1
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Echinococcus multilocularis cathepsin L 0.0104 0.0169 0.0169
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Loa Loa (eye worm) cysteine protease 0.0176 0.1015 0.1015
Trypanosoma cruzi cysteine peptidase, putative 0.0104 0.0169 0.0169
Echinococcus granulosus cathepsin L cysteine protease 0.0104 0.0169 0.0169
Giardia lamblia Cathepsin B precursor 0.0329 0.2811 0.5
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0176 0.1015 0.1015
Schistosoma mansoni cathepsin F (C01 family) 0.0176 0.1015 0.1015
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0104 0.0169 0.0169
Entamoeba histolytica cysteine proteinase, putative 0.0176 0.1015 1
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Trypanosoma cruzi cysteine protease, putative 0.0104 0.0169 0.0169
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma cruzi cysteine peptidase, putative 0.0176 0.1015 0.1015
Trypanosoma cruzi cysteine peptidase, putative 0.0176 0.1015 0.1015
Onchocerca volvulus 0.0176 0.1015 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0176 0.1015 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0104 0.0169 0.0601
Loa Loa (eye worm) ctsf protein 0.0176 0.1015 0.1015
Plasmodium vivax vivapain-3 0.0104 0.0169 0.1666
Echinococcus multilocularis cysteine protease 0.0176 0.1015 0.1015
Echinococcus granulosus cathepsin l1 0.0176 0.1015 0.1015
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0237 0.1736 0.1736
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0104 0.0169 0.0601
Plasmodium vivax vivapain-2 0.0176 0.1015 1
Onchocerca volvulus 0.0176 0.1015 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0941 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0104 0.0169 0.0169
Brugia malayi calpain family protein 1 0.0237 0.1736 0.1736
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Brugia malayi Cathepsin L-like precursor 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Plasmodium falciparum cysteine proteinase falcipain 3 0.0176 0.1015 1
Echinococcus granulosus cathepsin l1 0.0127 0.0438 0.0438
Leishmania major cathepsin L-like protease 0.0176 0.1015 0.361
Onchocerca volvulus 0.0176 0.1015 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Echinococcus granulosus cathepsin l cysteine peptidase 0.0176 0.1015 0.1015
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0176 0.1015 0.3201
Brugia malayi Cathepsin L-like precursor 0.0127 0.0438 0.0438
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0127 0.0438 0.0438
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0176 0.1015 0.3201
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0176 0.1015 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0329 0.2811 1
Loa Loa (eye worm) calpain family protein 1 0.0175 0.1 0.1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0176 0.1015 0.361
Schistosoma mansoni cathepsin F (C01 family) 0.0127 0.0438 0.0438

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 uM In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay ChEMBL. 10890162
IC50 (binding) = 25 uM In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum ChEMBL. 10890162

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

1 literature reference was collected for this gene.

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