Detailed information for compound 1683285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.452 | Formula: C21H21N9
  • H donors: 0 H acceptors: 6 LogP: 1.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCn1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2)C
  • InChi: 1S/C21H21N9/c1-28(2)8-9-29-14-17(11-24-29)19-12-23-20-21(25-19)30(27-26-20)13-15-5-6-18-16(10-15)4-3-7-22-18/h3-7,10-12,14H,8-9,13H2,1-2H3
  • InChiKey: BWWZBAPDCWXGKS-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
Brugia malayi Plexin repeat family protein 0.0021 0.7639 0.7608
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Schistosoma mansoni hypothetical protein 0.0012 0.2252 0.2822
Leishmania major cytochrome p450-like protein 0.0015 0.4245 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Echinococcus multilocularis plexin a4 0.0025 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.4245 0.4245
Echinococcus granulosus plexin a4 0.0025 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.4245 0.5
Schistosoma mansoni plexin 0.0012 0.2252 0.2822
Onchocerca volvulus 0.0021 0.7639 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0012 0.2252 0.2252
Loa Loa (eye worm) CYP4Cod1 0.0015 0.4245 0.4245
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.4245 0.4245
Brugia malayi Cytochrome P450 family protein 0.0015 0.4245 0.4167
Loa Loa (eye worm) plexin A 0.0025 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0009 0.0133 0.0133
Loa Loa (eye worm) sema domain-containing protein 0.0009 0.0133 0.0133
Loa Loa (eye worm) sema domain-containing protein 0.0009 0.0133 0.0133
Trypanosoma brucei cytochrome P450, putative 0.0015 0.4245 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.4245 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.7639 0.7639
Brugia malayi Cytochrome P450 family protein 0.0015 0.4245 0.4167
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.4245 0.5
Schistosoma mansoni plexin 0.0021 0.7639 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.027 uM Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA ChEMBL. 22924734
Ki (binding) = 0.02 uM Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry ChEMBL. 22924734
Papp (ADMET) = 46.5 ucm/s Apparent permeability across apical to basolateral side in human Caco2 cells ChEMBL. 22924734

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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