Detailed information for compound 1166260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.385 | Formula: C21H19FN2O4
  • H donors: 3 H acceptors: 4 LogP: 2.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1c(/C=C/2\C(=O)Nc3c2cc(F)cc3)[nH]c2c1C(=O)CCCC2
  • InChi: 1S/C21H19FN2O4/c22-11-5-7-15-13(9-11)14(21(28)24-15)10-17-12(6-8-19(26)27)20-16(23-17)3-1-2-4-18(20)25/h5,7,9-10,23H,1-4,6,8H2,(H,24,28)(H,26,27)/b14-10-
  • InChiKey: QYNNHBGVUZCUGX-UVTDQMKNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.1907 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.1907 0.6421
Onchocerca volvulus 0.0023 0.297 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.297 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.297 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.1907 0.6421
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.297 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.297 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.1907 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.297 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.297 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.1907 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.297 0.297
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.297 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.297 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.297 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.297 0.297
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.297 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.297 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.297 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Brugia malayi TAR-binding protein 0.0062 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.297 1
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1907 0.1907
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.297 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1736 0.5844

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 2 % Inhibition of recombinant aurora B at 1 uM ChEMBL. 20681538
Inhibition (binding) = 45.5 % Inhibition of recombinant aurora A at 1 uM ChEMBL. 20681538

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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