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Compound Detail

CHEMBL569543

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CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569543
Phase Preclinical
Structure Type MOL
InChI Key GORYZYUNDWMPJM-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
6.84
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.38
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 C27H25FN2OS
MW 444.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.12

Activity Summary

EC50 5 meas. best 6.74
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.15 7.4867 7.0 3
Glucocorticoid receptor
CHEMBL2034
 EC50 6.74 6.082 181.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 7.0 nM 8.15 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor Ki = 36.0 nM 7.44 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor Ki = 134.0 nM 6.87 Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... 20047280
Glucocorticoid receptor EC50 = 181.0 nM 6.74 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 920.0 nM 6.04 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 910.0 nM 6.04 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 1018.0 nM 5.99 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280
Glucocorticoid receptor EC50 = 2500.0 nM 5.6 Transrepression activity at glucocorticoid receptor expressed in human A549 cell... 20047280

Literature References

PubMed DOI Target Context # Activities
20047280 10.1021/jm901551w Glucocorticoid receptor 16

Data from ChEMBL 36 via Core Engine