Detailed information for compound 930724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.094 | Formula: C32H32ClN7O4
  • H donors: 0 H acceptors: 4 LogP: 3.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)c1ccc(=O)n(n1)C[C@H]1OCCN(C1)c1ncc(cn1)c1ccc(c(c1)Cl)OCCN1CCOCC1
  • InChi: 1S/C32H32ClN7O4/c33-28-17-24(4-6-30(28)44-14-10-38-8-12-42-13-9-38)26-19-35-32(36-20-26)39-11-15-43-27(21-39)22-40-31(41)7-5-29(37-40)25-3-1-2-23(16-25)18-34/h1-7,16-17,19-20,27H,8-15,21-22H2/t27-/m0/s1
  • InChiKey: YYJDVXLJGBXQRF-MHZLTWQESA-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

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 family S9 non peptidase ue S09 family 0.0062 0.1404 0.1089
Echinococcus multilocularis para nitrobenzyl esterase 0.0062 0.1404 0.1089
Loa Loa (eye worm) carboxylesterase 0.0062 0.1404 0.1404
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1404 0.1404
Echinococcus multilocularis acetylcholinesterase 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Schistosoma mansoni acetylcholinesterase 0.0062 0.1404 0.1404
Schistosoma mansoni BC026374 protein (S09 family) 0.0062 0.1404 0.1404
Loa Loa (eye worm) carboxylesterase 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Brugia malayi Carboxylesterase family protein 0.0062 0.1404 0.1187
Echinococcus multilocularis neuroligin 0.0062 0.1404 0.1089
Onchocerca volvulus 0.0062 0.1404 1
Onchocerca volvulus 0.0062 0.1404 1
Brugia malayi hypothetical protein 0.0062 0.1404 0.1187
Brugia malayi Carboxylesterase family protein 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0246 0.0246
Brugia malayi plexin A 0.0025 0.0354 0.0111
Mycobacterium ulcerans carboxylesterase, LipT 0.0062 0.1404 0.5
Brugia malayi Carboxylesterase family protein 0.0062 0.1404 0.1187
Echinococcus multilocularis acetylcholinesterase 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0062 0.1404 0.5
Onchocerca volvulus 0.0062 0.1404 1
Brugia malayi Carboxylesterase family protein 0.0062 0.1404 0.1187
Brugia malayi Carboxylesterase family protein 0.0062 0.1404 0.1187
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Schistosoma mansoni neuroligin 3 (S09 family) 0.0062 0.1404 0.1404
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Echinococcus granulosus acetylcholinesterase 0.0366 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0366 1 1
Echinococcus granulosus acetylcholinesterase 0.0366 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0062 0.1404 0.1089
Echinococcus multilocularis carboxylesterase 5A 0.0366 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.1404 0.5
Schistosoma mansoni gliotactin 0.0062 0.1404 0.1404
Echinococcus granulosus neuroligin 0.0062 0.1404 0.1089
Loa Loa (eye worm) plexin A 0.0025 0.0354 0.0354
Onchocerca volvulus 0.0062 0.1404 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1404 0.1404
Mycobacterium tuberculosis Carboxylesterase LipT 0.0062 0.1404 0.5
Schistosoma mansoni plexin 0.0021 0.0246 0.0246
Onchocerca volvulus 0.0062 0.1404 1
Echinococcus granulosus carboxylesterase 5A 0.0366 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0062 0.1404 0.1089
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1404 0.1404
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0062 0.1404 0.1089
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Loa Loa (eye worm) carboxylesterase 0.0062 0.1404 0.1404
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.1404 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0062 0.1404 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Loa Loa (eye worm) hypothetical protein 0.0062 0.1404 0.1404
Echinococcus granulosus BC026374 protein S09 family 0.0062 0.1404 0.1089

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibition of c-Met (unknown origin) by HTRF assay ChEMBL. 25282552
IC50 (functional) = 1.2 uM Cytotoxicity against human NCI-H1993 cells after 72 hrs by WST8 assay ChEMBL. 25282552

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25282552

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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