Detailed information for compound 136129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.233 | Formula: C15H8F2N2O2
  • H donors: 1 H acceptors: 3 LogP: 2.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=CC(=O)c2c1cccn2)Nc1ccc(c(c1)F)F
  • InChi: 1S/C15H8F2N2O2/c16-10-4-3-8(6-11(10)17)19-12-7-13(20)14-9(15(12)21)2-1-5-18-14/h1-7,19H
  • InChiKey: QFQQVVJZYNICIP-UHFFFAOYSA-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
Brugia malayi Probable ClpP-like protease 0.0167 0.3021 0.7465
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0394 1 1
Trichomonas vaginalis galactokinase, putative 0.0183 0.3511 1
Trypanosoma cruzi galactokinase, putative 0.0394 1 1
Trichomonas vaginalis galactokinase, putative 0.0183 0.3511 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0167 0.3021 0.7465
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0167 0.3021 1
Trypanosoma cruzi galactokinase-like protein, putative 0.0343 0.8424 0.8424
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0167 0.3021 0.7465
Trichomonas vaginalis galactokinase, putative 0.0183 0.3511 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0167 0.3021 0.2031
Trypanosoma cruzi homoserine kinase 0.0121 0.1576 0.1576
Echinococcus multilocularis N acetylgalactosamine kinase 0.0183 0.3511 0.2591
Trypanosoma cruzi galactokinase, putative 0.0394 1 1
Echinococcus multilocularis Mevalonate galactokinase 0.0121 0.1576 0.038
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.5
Loa Loa (eye worm) galactokinase 0.0183 0.3511 1
Echinococcus granulosus Mevalonate galactokinase 0.0121 0.1576 0.038
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0121 0.1576 0.1874
Leishmania major galactokinase-like protein 0.0394 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0167 0.3021 0.7465
Trypanosoma cruzi homoserine kinase 0.0121 0.1576 0.1576
Trichomonas vaginalis galactokinase, putative 0.0183 0.3511 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.211
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0121 0.1576 0.038
Schistosoma mansoni galactokinase 0.0183 0.3511 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0167 0.3021 0.2031
Trypanosoma cruzi galactokinase, putative 0.0343 0.8424 0.8424
Brugia malayi galactokinase family protein 0.0183 0.3511 1
Treponema pallidum galactokinase 0.0343 0.8424 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0167 0.3021 0.5
Mycobacterium ulcerans galactokinase 0.0394 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.1715
Entamoeba histolytica galactokinase, putative 0.0394 1 0.5
Echinococcus multilocularis galactokinase 0.0394 1 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0183 0.3511 0.2591
Trypanosoma brucei galactokinase-like protein, putative 0.0262 0.5923 1
Trypanosoma cruzi mevalonate kinase, putative 0.0121 0.1576 0.1576
Giardia lamblia Mevalonate kinase 0.0121 0.1576 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3021 0.7465
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0167 0.3021 0.1715
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0183 0.3511 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.251 uM Inhibitory activity on acetylcholine-induced vasorelaxation of phenylephrine-precontracted rat aorta with intact endothelium ChEMBL. 10498190
Emax (functional) = 92 % Percent of maximal acetylcholine (ACh)-induced vasorelaxation of the rat aorta ChEMBL. 10498190

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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