Detailed information for compound 1629913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.61 | Formula: C26H33NO4S
  • H donors: 2 H acceptors: 5 LogP: 3.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSc1ccccn1)C)C
  • InChi: 1S/C26H33NO4S/c1-24-10-8-17(28)13-16(24)6-7-18-19-9-11-26(31,25(19,2)14-20(29)23(18)24)21(30)15-32-22-5-3-4-12-27-22/h3-5,12-13,18-20,23,29,31H,6-11,14-15H2,1-2H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
  • InChiKey: WXJFAXYGUMBPPE-FZNHGJLXSA-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 1 (glucocorticoid 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
Trypanosoma brucei protein kinase, putative 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0074
Trypanosoma cruzi NIMA-related kinase, putative 0.0028 0.0074 0.0111
Trichomonas vaginalis 3-phosphoinositide dependent protein kinase-1, putative 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Entamoeba histolytica protein kinase, putative 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0274 0.3145 0.3145
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0028 0.0074 1
Echinococcus granulosus serine/threonine protein kinase 0.0554 0.6647 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0525 0.6291 0.9465
Trypanosoma cruzi Serine/threonine-protein kinase NEK17, putative 0.0028 0.0074 0.0111
Entamoeba histolytica protein kinase, putative 0.0799 0.9718 0.9718
Entamoeba histolytica protein kinase, putative 0.0822 1 1
Entamoeba histolytica protein kinase, putative 0.0028 0.0074 0.0074
Trypanosoma cruzi NIMA-related kinase, putative 0.0028 0.0074 0.0111
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0274 0.3145 0.3145
Echinococcus granulosus protein kinase c iota type 0.0274 0.3145 0.4731
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0799 0.9718 0.9718
Leishmania major folate/biopterin transporter, putative 0.0028 0.0074 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0531 0.6365 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0531 0.6365 0.9576
Onchocerca volvulus outspread protein homolog 0.0023 0 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0274 0.3145 0.4731
Schistosoma mansoni serine/threonine-protein kinase 0.0554 0.6647 1
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Leishmania major protein kinase, putative 0.0028 0.0074 1
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0028 0.0074 0.0111
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0074
Leishmania major serine/threonine-protein kinase a, putative 0.0028 0.0074 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0822 1 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0274 0.3145 0.4731
Onchocerca volvulus 0.0023 0 0.5
Toxoplasma gondii calcium dependent protein kinase CDPK7 0.0028 0.0074 0.0076
Echinococcus multilocularis rac serine:threonine kinase 0.0554 0.6647 1
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0028 0.0074 1
Echinococcus granulosus protein kinase c epsilon type 0.0274 0.3145 0.4731
Echinococcus granulosus serine:threonine protein kinase N2 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi Protein kinase B 0.0554 0.6647 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0274 0.3145 0.4731
Echinococcus multilocularis protein kinase c epsilon type 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0554 0.6647 0.6647
Brugia malayi Protein kinase domain containing protein 0.0274 0.3145 0.3145
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Plasmodium vivax calcium-dependent protein kinase 7, putative 0.0028 0.0074 0.0116
Toxoplasma gondii protein kinase domain-containing protein 0.0028 0.0074 0.0076
Echinococcus multilocularis nervana 2 0.0525 0.6291 0.9465
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0074
Echinococcus multilocularis serine threonine protein kinase 0.0274 0.3145 0.4731
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0268 0.3071 0.3071
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0274 0.3145 0.3145
Brugia malayi p70 ribosomal S6 kinase beta 0.0799 0.9718 0.9718
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Entamoeba histolytica protein kinase, putative 0.0274 0.3145 0.3145
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0074 0.0074
Trichomonas vaginalis ribosomal protein S6 kinase, 90kD, polypeptide, putative 0.0028 0.0074 0.0074
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0531 0.6365 0.9576
Onchocerca volvulus Protein melted homolog 0.0023 0 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0274 0.3145 0.4731
Entamoeba histolytica protein kinase, putative 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0274 0.3145 0.3145
Echinococcus granulosus Glutaredoxin protein 5 0.0525 0.6291 0.9465
Trypanosoma cruzi serine/threonine-protein kinase NRKB, putative 0.0028 0.0074 0.0111
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Plasmodium falciparum calcium-dependent protein kinase 7 0.0028 0.0074 0.0116
Echinococcus multilocularis serine:threonine protein kinase N2 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Echinococcus granulosus nervana 2 0.0525 0.6291 0.9465
Entamoeba histolytica protein kinase, putative 0.0028 0.0074 0.0074
Echinococcus granulosus NDR protein kinase 0.0274 0.3145 0.4731
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0028 0.0074 0.0111
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trypanosoma cruzi Serine/threonine-protein kinase NEK21, putative 0.0028 0.0074 0.0111
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Onchocerca volvulus Abnormal cell migration protein 10 homolog 0.0023 0 0.5
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0525 0.6291 0.9465
Entamoeba histolytica PH domain containing protein kinase, putative 0.0554 0.6647 0.6647
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Schistosoma mansoni serine/threonine-protein kinase 0.0554 0.6647 1
Trypanosoma brucei serine/threonine-protein kinase NrkA 0.0028 0.0074 0.0074
Echinococcus granulosus protein kinase C gamma type 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0274 0.3145 0.3145
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0274 0.3145 0.4731
Entamoeba histolytica protein kinase, putative 0.0028 0.0074 0.0074
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0531 0.6365 0.9576
Trypanosoma cruzi Serine/threonine-protein kinase NEK21, putative 0.0028 0.0074 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Echinococcus granulosus serine threonine protein kinase nrc 0.0531 0.6365 0.9576
Schistosoma mansoni serine/threonine kinase 0.0274 0.3145 0.4731
Entamoeba histolytica hypothetical protein 0.0028 0.0074 0.0074
Giardia lamblia Kinase, AGC PKA 0.0531 0.6365 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0074 0.0111
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Trichomonas vaginalis AGC family protein kinase 0.0297 0.3427 0.3427
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Loa Loa (eye worm) AGC/NDR protein kinase 0.0274 0.3145 0.3145
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Echinococcus granulosus nervana 2 0.0525 0.6291 0.9465
Entamoeba histolytica p21-activated kinase 0.0028 0.0074 0.0074
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0554 0.6647 1
Echinococcus multilocularis nervana 2 0.0525 0.6291 0.9465
Brugia malayi protein kinase C II. 0.0274 0.3145 0.3145
Brugia malayi Protein kinase domain containing protein 0.0274 0.3145 0.3145
Brugia malayi Hr1 repeat family protein 0.0274 0.3145 0.3145
Trichomonas vaginalis AGC family protein kinase 0.0822 1 1
Onchocerca volvulus 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Entamoeba histolytica protein kinase, putative 0.0822 1 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0274 0.3145 0.3145
Echinococcus multilocularis serine:threonine protein kinase 38 0.0274 0.3145 0.4731
Schistosoma mansoni atypical protein kinase C 0.0274 0.3145 0.4731
Trypanosoma brucei rac serine-threonine kinase, putative 0.0822 1 1
Onchocerca volvulus 0.0023 0 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.0525 0.6291 0.9465
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trypanosoma brucei NEK family Serine/threonine-protein kinase, putative 0.0028 0.0074 0.0074
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0274 0.3145 0.4731
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Onchocerca volvulus 0.0023 0 0.5
Entamoeba histolytica protein kinase 2, putative 0.0531 0.6365 0.6365
Trypanosoma brucei serine/threonine-protein kinase NRKB, putative 0.0028 0.0074 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Trypanosoma brucei Serine/threonine-protein kinase NEK21, putative 0.0028 0.0074 0.0074
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0274 0.3145 0.3145
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Loa Loa (eye worm) AGC/PKN protein kinase 0.0274 0.3145 0.3145
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0274 0.3145 0.4731
Echinococcus multilocularis protein kinase c iota type 0.0274 0.3145 0.4731
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Onchocerca volvulus Putative zinc finger protein 0.0023 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0274 0.3145 0.4731
Echinococcus granulosus Protein kinase C brain isozyme 0.0274 0.3145 0.4731
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0531 0.6365 1
Entamoeba histolytica hypothetical protein 0.0028 0.0074 0.0074
Leishmania major protein kinase, putative 0.0028 0.0074 1
Trypanosoma cruzi Serine/threonine-protein kinase NEK17, putative 0.0028 0.0074 0.0111
Toxoplasma gondii AGC kinase 0.0799 0.9718 1
Onchocerca volvulus Putative neuronal RhoA GEF protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0274 0.3145 0.3145
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074
Trichomonas vaginalis AGC family protein kinase 0.0028 0.0074 0.0074

Activities

Activity type Activity value Assay description Source Reference
Efficacy (ADMET) = 14 % Transactivation activity at human glucocorticoid receptor in cells co-expressing GRE by luciferase reporter gene assay relative to control ChEMBL. 22465636
Efficacy (binding) = 65 % Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production relative to control ChEMBL. 22465636
IC50 (binding) = 14.9 nM Inhibition of human glucocorticoid receptor ChEMBL. 22465636
IC50 (binding) = 23.8 nM Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production ChEMBL. 22465636

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.