Detailed information for compound 943420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.412 | Formula: C22H14F3NO3S
  • H donors: 1 H acceptors: 3 LogP: 6.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(cc2c(c1[S+](c1cccc(c1)OC(F)(F)F)[O-])cccc2)c1cccnc1
  • InChi: 1S/C22H14F3NO3S/c23-22(24,25)29-16-7-3-8-17(12-16)30(28)21-18-9-2-1-5-14(18)11-19(20(21)27)15-6-4-10-26-13-15/h1-13,27H
  • InChiKey: QHNJKNAPTFHGOR-UHFFFAOYSA-N  


Substructure search Similarity search

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 cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
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
Loa Loa (eye worm) kinesin-like protein KLP2 0.1114 0.0256 0.5
Echinococcus multilocularis kinesin family 1 0.8574 1 0.5
Plasmodium falciparum kinesin-5 0.1114 0.0256 0.5
Schistosoma mansoni hypothetical protein 0.746 0.8545 1
Toxoplasma gondii kinesin motor domain-containing protein 0.1114 0.0256 1
Giardia lamblia Kinesin-5 0.1114 0.0256 0.5
Brugia malayi Kinesin motor domain containing protein 0.1114 0.0256 0.5
Plasmodium vivax kinesin-5 0.1114 0.0256 0.5
Entamoeba histolytica kinesin, putative 0.1114 0.0256 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis ChEMBL. 25462268
IC50 (binding) = 5812 nM Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis ChEMBL. 25462268
Inhibition (binding) < 5 % Inhibition of human recombinant CYP17 expressed in Escherichia coli using progesterone as substrate at 2 uM ChEMBL. 25462268
Inhibition (binding) < 5 % Inhibition of human recombinant CYP19 using [1beta3H]androstenedione as substrate at 500 nM ChEMBL. 25462268
Inhibition (binding) = 83 % Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate at 500 nM after 1 hr by HPLC analysis ChEMBL. 25462268

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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