Detailed information for compound 927546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.403 | Formula: C22H18N4O4
  • H donors: 4 H acceptors: 3 LogP: 2.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NC(=O)Nc1cccc2c1/C(=C/c1ccc[nH]1)/C(=O)N2
  • InChi: 1S/C22H18N4O4/c1-30-15-9-7-13(8-10-15)20(27)26-22(29)25-18-6-2-5-17-19(18)16(21(28)24-17)12-14-4-3-11-23-14/h2-12,23H,1H3,(H,24,28)(H2,25,26,27,29)/b16-12-
  • InChiKey: PJRGXSUPMHCNGR-VBKFSLOCSA-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 fms-related tyrosine kinase 3 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 cruzi fatty acid desaturase, putative 0.2451 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0208 0.0774 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0208 0.0774 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2243 0.9142 0.907
Onchocerca volvulus 0.2451 1 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0208 0.0774 0.5
Brugia malayi Fatty acid desaturase family protein 0.0208 0.0774 0.0846
Mycobacterium tuberculosis Probable conserved membrane protein 0.0208 0.0774 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0208 0.0774 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0208 0.0774 0.0846
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0208 0.0774 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.2451 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2243 0.9142 1
Leishmania major fatty-acid desaturase, putative 0.2451 1 1
Onchocerca volvulus 0.2451 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2243 0.9142 0.5
Brugia malayi acyl-CoA desaturase 0.2243 0.9142 1
Mycobacterium ulcerans hypothetical protein 0.0208 0.0774 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.0208 0.0774 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0208 0.0774 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0208 0.0774 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.2243 0.9142 0.5
Brugia malayi Fatty acid desaturase family protein 0.0208 0.0774 0.0846
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0208 0.0774 0.5
Loa Loa (eye worm) hypothetical protein 0.0208 0.0774 0.0846
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0208 0.0774 0.5
Mycobacterium ulcerans hypothetical protein 0.0208 0.0774 0.5
Brugia malayi Delta5 fatty acid desaturase 0.0208 0.0774 0.0846
Loa Loa (eye worm) fatty acid desaturase 0.0208 0.0774 0.0846
Loa Loa (eye worm) FAT-3 protein 0.0208 0.0774 0.0846
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0208 0.0774 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0208 0.0774 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2243 0.9142 0.907
Schistosoma mansoni fatty acid desaturase 0.0208 0.0774 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0208 0.0774 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 58.2 nM Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate ChEMBL. 25089810
IC50 (functional) = 357.2 nM Cytotoxicity against human MV4-11 cells assessed as cell viability after 48 hrs by MTT assay ChEMBL. 25089810
Inhibition (binding) = 11 % Inhibition of Aurora B (unknown origin) using HLRRASLG substrate at 1 uM ChEMBL. 25089810

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25089810

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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