Detailed information for compound 937192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.62 | Formula: C34H29F7N6O5
  • H donors: 1 H acceptors: 4 LogP: 6.18 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1ccc(cc1F)NC(=O)c1nnn(c1C(F)(F)F)c1ccccc1C(F)(F)F
  • InChi: 1S/C34H29F7N6O5/c1-49-28-18-21-24(19-29(28)51-14-4-11-46-12-15-50-16-13-46)42-10-9-26(21)52-27-8-7-20(17-23(27)35)43-32(48)30-31(34(39,40)41)47(45-44-30)25-6-3-2-5-22(25)33(36,37)38/h2-3,5-10,17-19H,4,11-16H2,1H3,(H,43,48)
  • InChiKey: ZVOYCTHEUYIRPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1576 0.2057
Onchocerca volvulus 0.0021 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2057 0.2684
Schistosoma mansoni hypothetical protein 0.0068 0.243 0.317
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0068 0.243 0.243
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2057 0.5
Echinococcus multilocularis geminin 0.017 0.7663 1
Schistosoma mansoni hypothetical protein 0.0068 0.243 0.317
Brugia malayi TAR-binding protein 0.0071 0.2596 0.2596
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2057 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2596 0.3388
Brugia malayi Latrophilin receptor protein 2 0.0068 0.243 0.243
Loa Loa (eye worm) latrophilin receptor protein 2 0.0068 0.243 0.243
Brugia malayi RNA binding protein 0.0071 0.2596 0.2596
Echinococcus granulosus GPCR family 2 0.0068 0.243 0.299
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1576 0.1847
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2057 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0215 1 1
Loa Loa (eye worm) plexin A 0.0025 0.0197 0.0197
Schistosoma mansoni hypothetical protein 0.0068 0.243 0.317
Loa Loa (eye worm) hypothetical protein 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.6496 0.6496
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1576 0.2057
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2596 0.3213
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2057 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2057 0.2491
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2596 0.2596
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1576 0.1847
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2596 0.3388
Loa Loa (eye worm) hypothetical protein 0.0068 0.243 0.243
Loa Loa (eye worm) RNA binding protein 0.0071 0.2596 0.2596
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2596 0.2596
Brugia malayi plexin A 0.0025 0.0197 0.0197
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0215 1 1
Schistosoma mansoni hypothetical protein 0.0068 0.243 0.317
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1576 0.1847
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1576 0.1576
Brugia malayi latrophilin 2 splice variant baaae 0.0147 0.6496 0.6496
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1576 0.1576
Echinococcus granulosus geminin 0.017 0.7663 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2057 0.5
Schistosoma mansoni hypothetical protein 0.017 0.7663 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0068 0.243 0.299
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2057 0.2491
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1576 0.2057
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2596 0.3388
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2057 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0068 0.243 0.299
Echinococcus granulosus tar DNA binding protein 0.0071 0.2596 0.3213
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0068 0.243 0.299
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2596 0.2596
Schistosoma mansoni hypothetical protein 0.017 0.7663 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2596 0.3388
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0068 0.243 0.299
Echinococcus multilocularis GPCR, family 2 0.0068 0.243 0.299
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2057 0.2684
Schistosoma mansoni hypothetical protein 0.0147 0.6496 0.8477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1576 0.1847
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2596 0.3388

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.98 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) = 0.21 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.