Detailed information for compound 324329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.709 | Formula: C17H11Cl3F3N3S
  • H donors: 1 H acceptors: 1 LogP: 6.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c(c1c1cccc(c1)Cl)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
  • InChi: 1S/C17H11Cl3F3N3S/c1-27-16-13(8-3-2-4-10(18)5-8)15(24)26(25-16)14-11(19)6-9(7-12(14)20)17(21,22)23/h2-7H,24H2,1H3
  • InChiKey: LKUSWPRPRBXYPH-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 gamma-aminobutyric acid (GABA) A receptor, alpha 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
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.0362 1 0.5
Onchocerca volvulus 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0362 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0362 1 1
Onchocerca volvulus 0.0015 0 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0362 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0138 0.3555 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0138 0.3555 0.5
Onchocerca volvulus 0.0015 0 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0138 0.3555 0.5
Echinococcus granulosus dihydrofolate reductase 0.0362 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0362 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0138 0.3555 0.5
Brugia malayi Dihydrofolate reductase 0.0362 1 1
Onchocerca volvulus 0.0015 0 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0362 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0138 0.3555 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0362 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0138 0.3555 0.5
Onchocerca volvulus Putative nachr subunit 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 800 nM In vitro insecticidal activity as inhibition of [3H]-EBOB binding to Gamma-aminobutyric acid GABA-A receptor of housefly neuronal membranes ChEMBL. 15341958
IC50 (binding) = 800 nM In vitro insecticidal activity as inhibition of [3H]-EBOB binding to Gamma-aminobutyric acid GABA-A receptor of housefly neuronal membranes ChEMBL. 15341958
Selectivity (binding) = 31 Ratio of binding affinity for mouse brain Gamma-aminobutyric acid receptor and housefly Gamma-aminobutyric acid receptor ChEMBL. 15341958

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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