Detailed information for compound 324794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.37 | Formula: C21H20Cl2F3N3S
  • H donors: 1 H acceptors: 1 LogP: 7.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nn(c(c1c1cccc(c1)C(C)(C)C)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
  • InChi: 1S/C21H20Cl2F3N3S/c1-20(2,3)12-7-5-6-11(8-12)16-18(27)29(28-19(16)30-4)17-14(22)9-13(10-15(17)23)21(24,25)26/h5-10H,27H2,1-4H3
  • InChiKey: CSIWPWFFXDFZDK-UHFFFAOYSA-N  

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
Schistosoma mansoni sodium/chloride dependent transporter 0.3841 0.574 0.5549
Plasmodium falciparum transporter, putative 0.0652 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.3841 0.574 0.574
Loa Loa (eye worm) solute carrier family 6 member 4 0.3841 0.574 0.574
Echinococcus multilocularis serotonin transporter 0.3841 0.574 0.5549
Loa Loa (eye worm) norepinephrine transporter 0.3841 0.574 0.574
Loa Loa (eye worm) hypothetical protein 0.6399 1 1
Loa Loa (eye worm) hypothetical protein 0.3841 0.574 0.574
Loa Loa (eye worm) serotonin transporter b 0.3841 0.574 0.574
Loa Loa (eye worm) hypothetical protein 0.0743 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.3841 0.574 0.5549
Plasmodium vivax hypothetical protein, conserved 0.0652 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.0429
Plasmodium falciparum amino acid transporter, putative 0.0652 0.0429 0.5
Plasmodium vivax amine transporter, putative 0.0652 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.0117 0.0117
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.5
Onchocerca volvulus 0.3841 0.574 1
Echinococcus multilocularis serotonin receptor 0.6399 1 1
Toxoplasma gondii hypothetical protein 0.0652 0.0429 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.0554
Brugia malayi hypothetical protein 0.0652 0.0429 0.0554
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.0429
Echinococcus multilocularis serotonin receptor 0.6399 1 1
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0652 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.6399 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.0554
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Toxoplasma gondii hypothetical protein 0.0652 0.0429 0.5
Echinococcus granulosus serotonin transporter 0.3841 0.574 0.5549
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.3841 0.574 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.6399 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.3841 0.574 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.0554
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0652 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.3841 0.574 0.574
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0652 0.0429 0.0554
Loa Loa (eye worm) hypothetical protein 0.0652 0.0429 0.0429

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM In vitro insecticidal activity as inhibition of [3H]-EBOB binding to Gamma-aminobutyric acid GABA-A receptor of housefly neuronal membranes; IA denotes inactive 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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