Detailed information for compound 937186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.649 | Formula: C34H32F4N6O5
  • H donors: 1 H acceptors: 4 LogP: 6.13 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCCC1)Oc1ccc(cc1F)NC(=O)c1nnn(c1C(F)(F)F)c1ccc(cc1)OC
  • InChi: 1S/C34H32F4N6O5/c1-46-23-9-7-22(8-10-23)44-32(34(36,37)38)31(41-42-44)33(45)40-21-6-11-28(25(35)18-21)49-27-12-13-39-26-20-30(29(47-2)19-24(26)27)48-17-5-16-43-14-3-4-15-43/h6-13,18-20H,3-5,14-17H2,1-2H3,(H,40,45)
  • InChiKey: MCDUHIJCTCJBFK-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 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 para nitrobenzyl esterase 0.0251 0.1621 0.1549
Brugia malayi plexin A 0.0025 0.0085 0.0026
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Onchocerca volvulus 0.0251 0.1621 1
Echinococcus granulosus acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Brugia malayi Carboxylesterase family protein 0.0251 0.1621 0.1571
Loa Loa (eye worm) acetylcholinesterase 1 0.1485 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0251 0.1621 0.1549
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1621 0.1621
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0251 0.1621 0.5
Loa Loa (eye worm) carboxylesterase 0.1485 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0251 0.1621 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Onchocerca volvulus 0.0251 0.1621 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0059 0.0059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1621 0.1621
Brugia malayi Carboxylesterase family protein 0.1485 1 1
Loa Loa (eye worm) carboxylesterase 0.0251 0.1621 0.1621
Echinococcus multilocularis para nitrobenzyl esterase 0.0251 0.1621 0.1549
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1485 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0251 0.1621 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Brugia malayi hypothetical protein 0.0251 0.1621 0.1571
Echinococcus multilocularis carboxylesterase 5A 0.1485 1 1
Brugia malayi Carboxylesterase family protein 0.0251 0.1621 0.1571
Echinococcus multilocularis acetylcholinesterase 0.1485 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0251 0.1621 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0251 0.1621 0.1621
Echinococcus granulosus acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Echinococcus multilocularis neuroligin 0.0251 0.1621 0.1549
Brugia malayi Carboxylesterase family protein 0.0251 0.1621 0.1571
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0251 0.1621 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0251 0.1621 0.1549
Schistosoma mansoni acetylcholinesterase 0.0251 0.1621 0.1621
Schistosoma mansoni plexin 0.0021 0.0059 0.0059
Onchocerca volvulus 0.0251 0.1621 1
Echinococcus granulosus BC026374 protein S09 family 0.0251 0.1621 0.1549
Loa Loa (eye worm) plexin A 0.0025 0.0085 0.0085
Mycobacterium ulcerans carboxylesterase, LipT 0.0251 0.1621 0.5
Loa Loa (eye worm) carboxylesterase 0.0251 0.1621 0.1621
Echinococcus granulosus carboxylesterase 5A 0.1485 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0251 0.1621 0.1549
Loa Loa (eye worm) hypothetical protein 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.1485 1 1
Onchocerca volvulus 0.0251 0.1621 1
Echinococcus granulosus neuroligin 0.0251 0.1621 0.1549
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0251 0.1621 0.1621
Onchocerca volvulus 0.0251 0.1621 1
Schistosoma mansoni gliotactin 0.0251 0.1621 0.1621
Brugia malayi Carboxylesterase family protein 0.0251 0.1621 0.1571
Echinococcus multilocularis acetylcholinesterase 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.1621 0.1621
Schistosoma mansoni BC026374 protein (S09 family) 0.0251 0.1621 0.1621

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.49 nM Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay ChEMBL. 25438768
IC50 (functional) = 0.56 uM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 25438768

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25438768

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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