Detailed information for compound 1521546

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.505 | Formula: C25H21F3N2O4S
  • H donors: 2 H acceptors: 5 LogP: 4.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@](CS(=O)(=O)c1ccccc1Cc1ccccc1)(O)C
  • InChi: 1S/C25H21F3N2O4S/c1-24(32,23(31)30-20-12-11-19(15-29)21(14-20)25(26,27)28)16-35(33,34)22-10-6-5-9-18(22)13-17-7-3-2-4-8-17/h2-12,14,32H,13,16H2,1H3,(H,30,31)/t24-/m0/s1
  • InChiKey: FSKOUVRHXVEHAY-DEOSSOPVSA-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 androgen receptor 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
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) glutamate receptor 0.0039 0.1453 0.2372
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0438 0.5
Brugia malayi cation channel family protein 0.0074 0.3673 0.3564
Loa Loa (eye worm) hypothetical protein 0.0023 0.0438 0.0642
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0053 0.2326 0.2195
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0063 0.2932 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0438 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.0438 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0438 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0438 1
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.1046 0.0893
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0061 0.139
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0438 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0438 0.0274
Echinococcus granulosus ryanodine receptor 44f 0.011 0.5928 0.7126
Loa Loa (eye worm) ryanodine receptor 0.0041 0.1556 0.2548
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0438 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0964 0.1539
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0061 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0438 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0039 0.1453 0.1306
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0061 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0438 0.0274
Loa Loa (eye worm) hypothetical protein 0.0021 0.0293 0.0397
Echinococcus granulosus metabotropic glutamate receptor 5 0.0049 0.2032 0.1439
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0021 0.0293 0.0127
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.002 0.0223 0.0056
Loa Loa (eye worm) hypothetical protein 0.0033 0.1051 0.1687
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0438 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0063 0.2932 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.2032 0.3359
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0438 1
Loa Loa (eye worm) ryanodine receptor 0.0065 0.3076 0.5139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0438 1
Echinococcus multilocularis ryanodine receptor 44f 0.011 0.5928 0.7126
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0438 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.1796 0.1656
Loa Loa (eye worm) hypothetical protein 0.011 0.5928 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0438 0.0274
Echinococcus multilocularis ryanodine receptor 44f 0.0141 0.7897 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0438 1
Onchocerca volvulus 0.0023 0.0438 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0438 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0141 0.7897 1
Schistosoma mansoni hypothetical protein 0.0043 0.1673 0.153
Loa Loa (eye worm) hypothetical protein 0.0023 0.0438 0.0642
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0049 0.2032 0.1439
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.1217 0.1067
Loa Loa (eye worm) hypothetical protein 0.0023 0.0438 0.0642
Schistosoma mansoni ryanodine receptor related 0.0174 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0438 1
Leishmania major hypothetical protein, conserved 0.0043 0.1656 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3 uM Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay ChEMBL. 21506597
Ki (binding) = 2 uM Binding affinity to wild type androgen receptor by competitive binding assay ChEMBL. 21506597

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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