Detailed information for compound 1827656

Basic information

Technical information
  • TDR Targets ID: 1827656
  • Name: 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4 -methyl-2-(5H-pyrrolo[4,5-d]pyrimidin-6-ylmet hyl)pentan-2-ol
  • MW: 395.394 | Formula: C20H21F4N3O
  • H donors: 2 H acceptors: 3 LogP: 4.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncn2)O)(C)C)C
  • InChi: 1S/C20H21F4N3O/c1-12-4-5-13(21)6-15(12)18(2,3)10-19(28,20(22,23)24)8-14-7-16-17(27-14)9-25-11-26-16/h4-7,9,11,27-28H,8,10H2,1-3H3
  • InChiKey: ADHVTOAGYGEFSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,1,1-trifluoro-4-(5-fluoro-2-methyl-phenyl)-4-methyl-2-(5H-pyrrolo[4,5-d]pyrimidin-6-ylmethyl)pentan-2-ol

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
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0093 0.243 1
Echinococcus multilocularis beta catenin 0.0093 0.243 1
Schistosoma mansoni beta-catenin 0.0093 0.243 0.3193
Schistosoma mansoni pangolin 0.0062 0.1233 0.162
Onchocerca volvulus Cirhin homolog 0.0093 0.2406 1
Echinococcus granulosus beta catenin 0.0093 0.243 0.243
Brugia malayi HMG box family protein 0.0062 0.1233 0.5073
Echinococcus granulosus pangolin 0.0062 0.1233 0.1233
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0062 0.1233 0.1233
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0062 0.1233 0.5073
Loa Loa (eye worm) HMG box family protein 0.0062 0.1233 0.5073
Loa Loa (eye worm) HMP-2 protein 0.0093 0.243 1
Schistosoma mansoni hypothetical protein 0.0227 0.7609 1
Echinococcus multilocularis protein pangolin J 0.0062 0.1233 0.5073

Activities

Activity type Activity value Assay description Source Reference
Emax (binding) = 0 % Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity at 2 uM after 6 hrs by luminescence assay ChEMBL. 24506830
Emax (binding) = 32 % Agonist activity at glucocorticoid receptor in human HMG-63 cells assessed as suppression of vitamin D-induced osteocalcin production at 2 uM after 48 hrs by Gla-type osteocalcin ELISA relative to dexomethasone ChEMBL. 24506830
Emax (binding) = 74 % Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production at 2 uM after 18 to 24 hrs relative to dexomethasone ChEMBL. 24506830
IC50 (binding) = 8 nM Competitive binding affinity to glucocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone ChEMBL. 24506830
IC50 (binding) = 19 nM Transrepression activity at glucocorticoid receptor in human fibroblasts assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs ChEMBL. 24506830
IC50 (binding) = 855 nM Competitive binding affinity to mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled dexamethasone ChEMBL. 24506830
IC50 (binding) > 2000 nM Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486 ChEMBL. 24506830
permeability (ADMET) = 11 ucm/s Permeability across human Caco2 cells ChEMBL. 24506830

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.