Detailed information for compound 1678593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.33 | Formula: C19H15F3N2O2
  • H donors: 2 H acceptors: 3 LogP: 4.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1n[nH]c(c1Cc1cccc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
  • InChi: 1S/C19H15F3N2O2/c1-11-16(17(18(25)26)24-23-11)10-12-3-2-4-14(9-12)13-5-7-15(8-6-13)19(20,21)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26)
  • InChiKey: HMVKBYHYEUQOGK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Hydroxyacid oxidase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae POSSIBLE L-LACTATE DEHYDROGENASE (CYTOCHROME) LLDD2 Get druggable targets OG5_126945 All targets in OG5_126945
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 Get druggable targets OG5_126945 All targets in OG5_126945
Treponema pallidum hypothetical protein Get druggable targets OG5_126945 All targets in OG5_126945
Candida albicans cytochrome b2 precursor Get druggable targets OG5_126945 All targets in OG5_126945
Candida albicans cytochrome b2 precursor Get druggable targets OG5_126945 All targets in OG5_126945
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 Get druggable targets OG5_126945 All targets in OG5_126945

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD1 Hydroxyacid oxidase 2   353 aa 369 aa 34.4 %
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD1 Hydroxyacid oxidase 2   353 aa 366 aa 34.7 %
Trichomonas vaginalis Maverick transposable element DNA polymerase type B, organellar and viral Hydroxyacid oxidase 2   353 aa 293 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni biogenic amine (5HT) receptor 0.0138 0.2119 1
Loa Loa (eye worm) hypothetical protein 0.0381 0.7584 1
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.0209 0.37 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0381 0.7584 1
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.0209 0.37 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0138 0.2119 1
Echinococcus multilocularis serotonin receptor 0.0138 0.2119 1
Echinococcus multilocularis serotonin receptor 0.0138 0.2119 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0381 0.7584 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.2119 0.2795
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0381 0.7584 0.5
Mycobacterium leprae POSSIBLE L-LACTATE DEHYDROGENASE (CYTOCHROME) LLDD2 0.0209 0.37 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.5311 0.7003
Loa Loa (eye worm) hypothetical protein 0.0138 0.2119 0.2795
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0381 0.7584 0.7584
Entamoeba histolytica isopentenyl-diphosphate delta-isomerase, putative 0.0075 0.0688 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 0.339 0.447
Treponema pallidum hypothetical protein 0.0209 0.37 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 ChEMBL. 22658862
Inhibition (binding) = 8 % Inhibition of human Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 at 1 uM ChEMBL. 22658862
Inhibition (binding) = 30 % Inhibition of human Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2 at 10 uM ChEMBL. 22658862

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.