Detailed information for compound 1721754

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.838 | Formula: C21H17ClN4O3
  • H donors: 1 H acceptors: 4 LogP: 2.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)N1Cc2c(C1)n(nc2NC(=O)c1ccccc1)C(=O)C
  • InChi: 1S/C21H17ClN4O3/c1-13(27)26-18-12-25(21(29)15-8-5-9-16(22)10-15)11-17(18)19(24-26)23-20(28)14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,23,24,28)
  • InChiKey: QENRWPSMKKXLIW-UHFFFAOYSA-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
Echinococcus granulosus carboxylesterase 5A 0.1663 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1663 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0138 0.0428 0.024
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0138 0.0428 0.024
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0138 0.0428 0.024
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0138 0.0428 0.0197
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0138 0.0428 0.024
Schistosoma mansoni gliotactin 0.0281 0.1328 0.1328
Onchocerca volvulus 0.0281 0.1328 1
Onchocerca volvulus 0.0281 0.1328 1
Brugia malayi Carboxylesterase family protein 0.0281 0.1328 0.1119
Onchocerca volvulus 0.0281 0.1328 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Brugia malayi Carboxylesterase family protein 0.0281 0.1328 0.1119
Loa Loa (eye worm) aminopeptidase N 0.0138 0.0428 0.0428
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0281 0.1328 0.1328
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0138 0.0428 0.024
Echinococcus multilocularis BC026374 protein (S09 family) 0.0281 0.1328 0.1158
Mycobacterium ulcerans carboxylesterase, LipT 0.0281 0.1328 1
Brugia malayi hypothetical protein 0.0281 0.1328 0.1119
Echinococcus multilocularis acetylcholinesterase 0.1663 1 1
Onchocerca volvulus 0.0281 0.1328 1
Loa Loa (eye worm) carboxylesterase 0.0281 0.1328 0.1328
Schistosoma mansoni acetylcholinesterase 0.0281 0.1328 0.1328
Loa Loa (eye worm) acetylcholinesterase 1 0.1663 1 1
Loa Loa (eye worm) carboxylesterase 0.0281 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0138 0.0428 0.0428
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0281 0.1328 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0138 0.0428 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0281 0.1328 0.1119
Echinococcus granulosus neuroligin 0.0281 0.1328 0.1119
Echinococcus multilocularis aminopeptidase N 0.0107 0.0236 0.0044
Loa Loa (eye worm) carboxylesterase 0.1663 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0138 0.0428 1
Echinococcus multilocularis acetylcholinesterase 0.1663 1 1
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Echinococcus multilocularis carboxylesterase 5A 0.1663 1 1
Echinococcus multilocularis neuroligin 0.0281 0.1328 0.1158
Loa Loa (eye worm) hypothetical protein 0.1663 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0281 0.1328 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0281 0.1328 0.1158
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0138 0.0428 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0281 0.1328 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0281 0.1328 0.1328
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0138 0.0428 0.024
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0138 0.0428 1
Onchocerca volvulus 0.0281 0.1328 1
Echinococcus granulosus acetylcholinesterase 0.1663 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0281 0.1328 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0281 0.1328 0.1328
Echinococcus granulosus BC026374 protein S09 family 0.0281 0.1328 0.1119
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0138 0.0428 0.0197
Trichomonas vaginalis spcc417.12 protein, putative 0.0281 0.1328 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0281 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0107 0.0236 0.0236
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0138 0.0428 0.0197
Entamoeba histolytica aminopeptidase, putative 0.0138 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0281 0.1328 0.1328
Echinococcus granulosus acetylcholinesterase 0.1663 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0281 0.1328 0.1119
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0281 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.1663 1 1
Brugia malayi Carboxylesterase family protein 0.1663 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0281 0.1328 0.1158
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0138 0.0428 0.0197
Brugia malayi Carboxylesterase family protein 0.0281 0.1328 0.1119
Brugia malayi Peptidase family M1 containing protein 0.0138 0.0428 0.0197
Brugia malayi Carboxylesterase family protein 0.0281 0.1328 0.1119
Trypanosoma cruzi Aminopeptidase M1, putative 0.0107 0.0236 0.5508

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.41 uM Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay ChEMBL. 23036956

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23036956

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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