Detailed information for compound 1502661

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.54 | Formula: C29H27F2N3O3
  • H donors: 3 H acceptors: 2 LogP: 5.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(c(c2F)c1cccc2c1[nH]cc2)F)Nc1cccc(c1)C(=O)C
  • InChi: 1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-10-6-7-17-11-12-32-26(17)20)34-29(3,4)27(15)37-28(36)33-19-9-5-8-18(13-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1
  • InChiKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0684 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0684 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0089 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0089 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0684 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0089 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0089 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0684 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0684 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0684 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0089 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0684 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 29 nM Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity ChEMBL. 21349714
EC50 (functional) = 333 nM Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay ChEMBL. 21349714
Efficacy (functional) = 27 % Agonist activity at GR expressed in rat H4IIEC3 cells assessed as induction of PEPCK transactivation by luciferase reporter gene assay relative to Dexamethasone ChEMBL. 21349714
Efficacy (binding) = 81 % Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA relative to Dexamethasone ChEMBL. 21349714
Efficacy (binding) = 93 % Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone ChEMBL. 21349714
Efficacy (functional) = 98 % Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone ChEMBL. 21349714
IC50 (binding) = 22 nM Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA ChEMBL. 21349714
IC50 (binding) = 49 nM Transrepression activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay ChEMBL. 21349714
Ki (binding) = 9.4 nM Displacement of radiolabeled Dexamethasone from GR ChEMBL. 21349714
Ki (binding) = 680 nM Binding affinity to progesterone receptor ChEMBL. 21349714
Ki (binding) = 3170 nM Binding affinity to mineralocorticoid receptor ChEMBL. 21349714

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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