Detailed information for compound 1503629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.296 | Formula: C15H16F2N2O3
  • H donors: 1 H acceptors: 2 LogP: 2.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(CCC2CCCC2)c2c(o1)nc([nH]c2=O)C(F)F
  • InChi: 1S/C15H16F2N2O3/c16-12(17)13-18-14(21)11-9(6-5-8-3-1-2-4-8)7-10(20)22-15(11)19-13/h7-8,12H,1-6H2,(H,18,19,21)
  • InChiKey: UMCOFCBCHNSTKU-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 hydroxycarboxylic acid receptor 2 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative hydroxycarboxylic acid receptor 2 363 aa 294 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis hypothetical protein 0.482 1 0.5
Brugia malayi hypothetical protein 0.1194 0.1885 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0646 0.0657 0.5
Leishmania major carbonic anhydrase-like protein 0.0646 0.0657 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.482 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0646 0.0657 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0646 0.0657 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0646 0.0657 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0646 0.0657 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.482 1 0.5
Loa Loa (eye worm) hypothetical protein 0.098 0.1405 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.482 1 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.482 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.0646 0.0657 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.482 1 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0646 0.0657 0.3485
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0646 0.0657 0.4677
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0646 0.0657 0.3485
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.482 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0646 0.0657 0.5
Loa Loa (eye worm) hypothetical protein 0.0506 0.0344 0.2446
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.482 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0646 0.0657 0.4677

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1402 nM Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation ChEMBL. 24900295

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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