Detailed information for compound 930654

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.51 | Formula: C25H24N8O3
  • H donors: 1 H acceptors: 6 LogP: 0.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1ncc(c1)c1cnc(nc1)N1CCO[C@@H](C1)Cn1nc(ccc1=O)c1cccc(c1)C#N
  • InChi: 1S/C25H24N8O3/c26-11-18-2-1-3-19(10-18)23-4-5-24(35)33(30-23)17-22-16-31(7-9-36-22)25-27-12-20(13-28-25)21-14-29-32(15-21)6-8-34/h1-5,10,12-15,22,34H,6-9,16-17H2/t22-/m0/s1
  • InChiKey: YXFLBBFMUVOEPE-QFIPXVFZSA-N  


Substructure search Similarity search

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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0741 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0305 0.4019 0.4019
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0305 0.4019 0.4019
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0741 1 1
Loa Loa (eye worm) hypothetical protein 0.0741 1 1
Schistosoma mansoni patched 1 0.0305 0.4019 0.4019
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0741 1 0.5
Onchocerca volvulus 0.0021 0.012 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0348 0.4603 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0305 0.4019 0.3914
Brugia malayi CHE-14 protein 0.0305 0.4019 0.3947
Echinococcus granulosus Protein patched homolog 1 0.0305 0.4019 0.3914
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0741 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0348 0.4603 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0741 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0741 1 0.5
Schistosoma mansoni plexin 0.0021 0.012 0.012
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0741 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0305 0.4019 0.3914
Echinococcus multilocularis protein dispatched 1 0.0305 0.4019 0.3914
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0348 0.4603 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0305 0.4019 0.3914
Echinococcus multilocularis protein patched 0.0305 0.4019 0.3914
Brugia malayi plexin A 0.0025 0.0172 0.0053
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0741 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0305 0.4019 0.3914
Loa Loa (eye worm) hypothetical protein 0.0021 0.012 0.012
Loa Loa (eye worm) plexin A 0.0025 0.0172 0.0172
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0348 0.4603 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0305 0.4019 0.4019

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.008 uM Inhibition of c-Met (unknown origin) by HTRF assay ChEMBL. 25282552
IC50 (functional) = 1.5 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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