Detailed information for compound 944518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.558 | Formula: C21H24F3N3O5S2
  • H donors: 3 H acceptors: 6 LogP: 2.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(c1ccccc1S(=O)(=O)N)(CC(C(F)(F)F)(Cc1[nH]c2c(c1)cc(nc2)S(=O)(=O)C)O)C
  • InChi: 1S/C21H24F3N3O5S2/c1-19(2,15-6-4-5-7-17(15)34(25,31)32)12-20(28,21(22,23)24)10-14-8-13-9-18(33(3,29)30)26-11-16(13)27-14/h4-9,11,27-28H,10,12H2,1-3H3,(H2,25,31,32)
  • InChiKey: NHDBZQPHSRUJIZ-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 progesterone receptor 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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein 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
Loa Loa (eye worm) CYP4Cod1 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
Trypanosoma brucei gambiense cytochrome P450, putative 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) cytochrome P450 family protein 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
Loa Loa (eye worm) cytochrome P450 family 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
Trypanosoma congolense cytochrome P450, putative 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
Leishmania braziliensis cytochrome p450-like protein 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
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 serine/threonine protein kinase 0.0318 0.5651 0.5562
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0309 0.5453 1
Brugia malayi Protein kinase domain containing protein 0.0181 0.2362 0.3966
Leishmania major protein kinase, putative 0.0242 0.3827 0.6904
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0309 0.5453 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0242 0.3827 0.6904
Entamoeba histolytica protein kinase, putative 0.0181 0.2362 0.4116
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Entamoeba histolytica protein kinase, putative 0.0181 0.2362 0.4116
Loa Loa (eye worm) hypothetical protein 0.0238 0.3744 0.3744
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0242 0.3827 0.6904
Echinococcus granulosus protein kinase shaggy 0.0309 0.5453 0.536
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0309 0.5453 1
Brugia malayi Protein kinase domain containing protein 0.0242 0.3827 0.6653
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0309 0.5453 0.5453
Echinococcus granulosus dual specificity 0.0111 0.067 0.048
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0181 0.2362 0.4116
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0498 1 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0242 0.3827 0.3701
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0318 0.5651 1
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0181 0.2362 0.4116
Entamoeba histolytica protein kinase domain containing protein 0.0181 0.2362 0.4116
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.02 0.02
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0242 0.3827 0.6904
Echinococcus multilocularis 0.0234 0.3627 0.3496
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0181 0.2362 0.4116
Entamoeba histolytica protein kinase, putative 0.0309 0.5453 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0309 0.5453 0.5453
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0091 0.02 0.02
Brugia malayi intracellular kinase 0.0309 0.5453 0.9636
Echinococcus multilocularis protein kinase shaggy 0.0309 0.5453 0.536
Echinococcus granulosus dual specificity 0.0111 0.067 0.048
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.2362 0.2206
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0242 0.3827 0.3827
Echinococcus granulosus dual specificity 0.0181 0.2362 0.2206
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0111 0.067 0.0896
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0111 0.067 0.0863
Giardia lamblia Kinase, CMGC GSK 0.0309 0.5453 1
Entamoeba histolytica protein kinase, putative 0.0111 0.067 0.0896
Trichomonas vaginalis CMGC family protein kinase 0.0309 0.5453 1
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.02 0.02
Echinococcus multilocularis dual specificity 0.0111 0.067 0.048
Echinococcus granulosus hypothetical protein 0.0234 0.3627 0.3496
Echinococcus granulosus dual specificity 0.0111 0.067 0.048
Plasmodium falciparum protein serine/threonine kinase-1 0.0242 0.3827 0.6904
Echinococcus multilocularis dual specificity 0.0181 0.2362 0.2206
Trichomonas vaginalis CMGC family protein kinase 0.0242 0.3827 0.6904
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.3827 0.3701
Giardia lamblia Kinase, CMGC DYRK 0.0111 0.067 0.0896
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0318 0.5651 0.5651
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0242 0.3827 0.6904
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Giardia lamblia Kinase, CMGC CLK 0.0242 0.3827 0.6904
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0309 0.5453 0.536
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0111 0.067 0.0896
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0498 1 1
Leishmania major protein kinase, putative 0.0242 0.3827 0.6904
Echinococcus multilocularis dual specificity 0.0111 0.067 0.048
Entamoeba histolytica hypothetical protein 0.0181 0.2362 0.4116
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0181 0.2362 0.2362
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Giardia lamblia Kinase, CMGC GSK 0.0309 0.5453 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.2162 0.2162
Loa Loa (eye worm) hypothetical protein 0.0498 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.3627 0.3627
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0318 0.5651 0.5562
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0181 0.2362 0.4116
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0318 0.5651 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0309 0.5453 0.536
Trichomonas vaginalis CMGC family protein kinase 0.0309 0.5453 1
Brugia malayi Protein kinase domain containing protein 0.0318 0.5651 1
Entamoeba histolytica protein kinase domain containing protein 0.0309 0.5453 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0242 0.3827 0.6904
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.067 0.048
Loa Loa (eye worm) hypothetical protein 0.0238 0.3744 0.3744
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0309 0.5453 0.536
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.3827 0.3701
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0318 0.5651 0.5651
Trypanosoma brucei protein kinase, putative 0.0309 0.5453 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0242 0.3827 0.6904
Loa Loa (eye worm) hypothetical protein 0.0173 0.2162 0.2162
Brugia malayi hypothetical protein 0.0238 0.3744 0.6501
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.067 0.0896
Echinococcus multilocularis dual specificity protein kinase clk2 0.0242 0.3827 0.3701
Echinococcus multilocularis dual specificity 0.0111 0.067 0.048
Plasmodium vivax serine/threonine kinase-1, putative 0.0242 0.3827 0.6904
Plasmodium vivax glycogen synthase kinase 3, putative 0.0309 0.5453 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0111 0.067 0.0896
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0111 0.067 0.067
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0242 0.3827 0.6904
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0111 0.067 0.0896
Entamoeba histolytica protein kinase domain containing protein 0.0309 0.5453 1
Entamoeba histolytica protein kinase domain containing protein 0.0111 0.067 0.0896
Plasmodium falciparum glycogen synthase kinase 3 0.0309 0.5453 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0318 0.5651 0.5562

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 65 % Clearance in human liver microsomes after 60 mins by HPLC analysis relative to hepatic blood flow ChEMBL. 25516791
Emax (binding) = 77 % 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) = 180 nM Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay ChEMBL. 25516791
IC50 (binding) = 200 nM Agonist activity at GR in HFF cells assessed as suppression of IL-1-induced IL-6 production 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) = 15 uM Inhibition of human recombinant CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)-coumarin as substrate after 30 mins by fluorescence assay 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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