Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL576472

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccccc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576472
Phase Preclinical
Structure Type MOL
InChI Key LSQYYAVMYBZCPY-DOEKTCAHSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
6.11
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29FN2O
MW 416.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.16

Activity Summary

EC50 3 meas. best 7.6
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.7 8.7 2.0 1
Glucocorticoid receptor
CHEMBL2034
 EC50 7.6 7.05 25.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 2.0 nM 8.7 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor EC50 = 25.0 nM 7.6 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 31.0 nM 7.51 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 920.0 nM 6.04 Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain ex... 20047280

Literature References

PubMed DOI Target Context # Activities
20047280 10.1021/jm901551w Glucocorticoid receptor 7
20047280 10.1021/jm901551w Mineralocorticoid receptor 2
20047280 10.1021/jm901551w Androgen receptor 1

Data from ChEMBL 36 via Core Engine