Detailed information for compound 947574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.584 | Formula: C25H30F3N3O4S
  • H donors: 2 H acceptors: 4 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(C(CC(c1ccccc1S(=O)(=O)C)(C)C)(Cc1cc2c([nH]1)cnc(c2)N1CCOCC1)O)(F)F
  • InChi: 1S/C25H30F3N3O4S/c1-23(2,19-6-4-5-7-21(19)36(3,33)34)16-24(32,25(26,27)28)14-18-12-17-13-22(29-15-20(17)30-18)31-8-10-35-11-9-31/h4-7,12-13,15,30,32H,8-11,14,16H2,1-3H3
  • InChiKey: VDSMZEJGVOMCGQ-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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 1 1
Brugia malayi steroid hormone receptor 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0031 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Schistosoma mansoni nuclear hormone receptor 0.0031 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 1 1
Schistosoma mansoni coup transcription factor 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 1 1
Schistosoma mansoni thyroid hormone receptor 0.0031 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0031 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 1 1
Leishmania major cytochrome p450-like protein 0.0015 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 1 1
Echinococcus granulosus FTZ F1 alpha 0.0031 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 1 1
Brugia malayi nuclear receptor NHR-88 0.0031 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0031 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0808 0.0808
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0808 0.0808
Brugia malayi hypothetical protein 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor-like 1 0.0031 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 1 0.5
Brugia malayi hypothetical protein 0.0016 0.0808 0.0808
Brugia malayi nuclear hormone receptor 0.0031 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0015 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 1 1
Schistosoma mansoni thyroid hormone receptor 0.0031 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 1 1
Brugia malayi nuclear receptor RXR 0.0016 0.0808 0.0808
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0031 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0031 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0031 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 1 1

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 62 % Clearance in human liver microsomes after 60 mins by HPLC analysis relative to hepatic blood flow ChEMBL. 25516791
Emax (binding) = 95 % Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production at 2 uM relative to dexamethasone ChEMBL. 25516791
IC50 (binding) = 2 nM Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production ChEMBL. 25516791
IC50 (binding) = 10 nM Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay ChEMBL. 25516791
IC50 (binding) > 2000 nM Displacement of tetramethylrhodamine-labeled dexamethasone from PR (unknown origin) by fluorescence polarization assay ChEMBL. 25516791
IC50 (binding) > 2000 nM Displacement of RU-486 from MR (unknown origin) by fluorescence polarization assay ChEMBL. 25516791
IC50 (ADMET) = 0.01 uM Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay ChEMBL. 25516791
IC50 (binding) = 20 uM Inhibition of human ERG channel expressed in recombinant HEK293 cells by whole cell patch-clamp technique ChEMBL. 25516791

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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