Detailed information for compound 978173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.359 | Formula: C25H21Cl2N3O2
  • H donors: 2 H acceptors: 3 LogP: 6.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(c1cc(Cl)c2c(c1O)nccc2)c1ccccc1Cl)CN(c1ccccc1)C
  • InChi: 1S/C25H21Cl2N3O2/c1-30(16-8-3-2-4-9-16)15-22(31)29-23(17-10-5-6-12-20(17)26)19-14-21(27)18-11-7-13-28-24(18)25(19)32/h2-14,23,32H,15H2,1H3,(H,29,31)
  • InChiKey: XJCKHMZTPACHIO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771

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 multilocularis carboxylesterase 5A 0.037 1 1
Echinococcus multilocularis acetylcholinesterase 0.037 1 1
Loa Loa (eye worm) carboxylesterase 0.0062 0.0861 0.0834
Loa Loa (eye worm) carboxylesterase 0.037 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Mycobacterium ulcerans carboxylesterase, LipT 0.0062 0.0861 0.5
Echinococcus multilocularis acetylcholinesterase 0.037 1 1
Onchocerca volvulus 0.0062 0.0861 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Brugia malayi Carboxylesterase family protein 0.0062 0.0861 0.0861
Loa Loa (eye worm) hypothetical protein 0.037 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0062 0.0861 0.5
Brugia malayi Carboxylesterase family protein 0.0062 0.0861 0.0861
Echinococcus granulosus acetylcholinesterase 0.037 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0062 0.0861 0.0519
Onchocerca volvulus 0.0062 0.0861 1
Loa Loa (eye worm) carboxylesterase 0.0062 0.0861 0.0834
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0861 0.0519
Echinococcus granulosus BC026374 protein S09 family 0.0062 0.0861 0.0519
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0861 0.0519
Onchocerca volvulus 0.0062 0.0861 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Schistosoma mansoni gliotactin 0.0062 0.0861 0.0519
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Trichomonas vaginalis spcc417.12 protein, putative 0.0062 0.0861 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.0861 0.0519
Mycobacterium tuberculosis Carboxylesterase LipT 0.0062 0.0861 0.5
Brugia malayi Carboxylesterase family protein 0.0062 0.0861 0.0861
Echinococcus granulosus carboxylesterase 5A 0.037 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0861 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.037 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0062 0.0861 0.0519
Brugia malayi Carboxylesterase family protein 0.037 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.0861 0.5
Loa Loa (eye worm) hypothetical protein 0.037 1 1
Onchocerca volvulus 0.0062 0.0861 1
Brugia malayi hypothetical protein 0.0062 0.0861 0.0861
Echinococcus multilocularis para nitrobenzyl esterase 0.0062 0.0861 0.0519
Onchocerca volvulus 0.0062 0.0861 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.2254 0.2254
Echinococcus granulosus neuroligin 0.0062 0.0861 0.0519
Loa Loa (eye worm) acetylcholinesterase 1 0.037 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0861 0.0834
Schistosoma mansoni acetylcholinesterase 0.0062 0.0861 0.0519
Loa Loa (eye worm) hypothetical protein 0.0109 0.2254 0.2231
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0062 0.0861 0.0519
Schistosoma mansoni BC026374 protein (S09 family) 0.0062 0.0861 0.0519
Echinococcus multilocularis neuroligin 0.0062 0.0861 0.0519
Echinococcus granulosus acetylcholinesterase 0.037 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0062 0.0861 0.0519
Brugia malayi Carboxylesterase family protein 0.0062 0.0861 0.0861
Schistosoma mansoni neuroligin 3 (S09 family) 0.0062 0.0861 0.0519

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.99 uM Inhibition of ADAMTS5 by FRET assay ChEMBL. 18974001
INH (ADMET) = 34 uM Inhibition of CYP3A4 at 30 uM by FRET assay ChEMBL. 18974001

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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