Detailed information for compound 1594538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.683 | Formula: C30H36N2O4S
  • H donors: 2 H acceptors: 5 LogP: 4.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)CSc1nc2c(n1C)cccc2)C)C)C
  • InChi: 1S/C30H36N2O4S/c1-17-13-21-20-10-9-18-14-19(33)11-12-28(18,2)26(20)24(34)15-29(21,3)30(17,36)25(35)16-37-27-31-22-7-5-6-8-23(22)32(27)4/h5-8,11-12,14,17,20-21,24,26,34,36H,9-10,13,15-16H2,1-4H3/t17-,20+,21+,24+,26-,28+,29+,30+/m1/s1
  • InChiKey: FAOAXBWBOTZQKG-NILAGYTISA-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
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0089 0.1227 0.1227
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.1227 0.5
Trichomonas vaginalis chromobox protein, putative 0.0075 0.0922 0.1096
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0089 0.1227 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0089 0.1227 0.1557
Trichomonas vaginalis chromobox protein, putative 0.0075 0.0922 0.1096
Loa Loa (eye worm) hypothetical protein 0.0042 0.0199 0.0199
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0253 0.4847 0.7045
Loa Loa (eye worm) hypothetical protein 0.0342 0.6796 0.6796
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0342 0.6796 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0342 0.6796 0.6471
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0089 0.1227 0.0336
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0269 0.0106
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.1227 0.5
Onchocerca volvulus 0.0089 0.1227 1
Toxoplasma gondii hypothetical protein 0.0253 0.4847 1
Schistosoma mansoni chromobox protein 0.0075 0.0922 0.0528
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0342 0.6796 0.6796
Echinococcus granulosus CREB binding protein 0.0488 1 1
Brugia malayi Heterochromatin protein 1 0.0075 0.0922 0.0737
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0089 0.1227 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.486 0.486
Giardia lamblia Rab geranylgeranyltransferase 0.0342 0.6796 1
Echinococcus granulosus CREB binding protein 0.0488 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0416 0.0221
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0269 0.2195
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0342 0.6796 0.6731
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.0922 0.0922
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0342 0.6796 0.6657
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0342 0.6796 0.6471
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0089 0.1227 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.486 0.4338
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0342 0.6796 1
Echinococcus multilocularis CREB binding protein 0.0488 1 1
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0089 0.1227 0.0336
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0089 0.1227 0.1048
Schistosoma mansoni chromobox protein 0.0075 0.0922 0.0528
Loa Loa (eye worm) CBP-B 0.0488 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0089 0.1227 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0089 0.1227 0.0846
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0089 0.1227 0.0336
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0488 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.486 0.4338
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0269 0.0106
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0342 0.6796 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0089 0.1227 0.0336
Schistosoma mansoni CREB-binding protein 2 0.0488 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0199 0.1624
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0089 0.1227 0.5
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0342 0.6796 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0342 0.6796 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0089 0.1227 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0089 0.1227 0.5
Onchocerca volvulus 0.0052 0.0416 0.339
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0089 0.1227 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0342 0.6796 1
Brugia malayi hypothetical protein 0.0254 0.486 0.4755

Activities

Activity type Activity value Assay description Source Reference
Efficacy (ADMET) = 2 % Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate at 1 uM relative to prednisolone ChEMBL. 22197391
Efficacy (ADMET) = 13 % Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate at 1 uM relative to untreated control ChEMBL. 22197391
Efficacy (binding) = 76 % Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production at 1 uM relative to prednisolone ChEMBL. 22197391
IC50 (binding) = 69.3 nM Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production ChEMBL. 22197391

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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