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Compound Detail

CHEMBL97206

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COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97206
Phase Preclinical
Structure Type MOL
InChI Key PZGBWVRLVNGXMZ-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
7.15
ALogP
5
HBA
1
HBD
39.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO3S
MW 459.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.30

Activity Summary

IC50 4 meas. best 8.4
Ki 4 meas. best 8.4
EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 EC50 8.4 8.225 4.0 2
Glucocorticoid receptor
CHEMBL2034
 IC50 8.4 7.775 4.0 4
Glucocorticoid receptor
CHEMBL2034
 Ki 8.4 8.4 4.0 2
Androgen receptor
CHEMBL1871
 Ki 5.51 5.51 3115.0 1
Mineralocorticoid receptor
CHEMBL1994
 Ki 5.42 5.42 3838.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor EC50 = 4.0 nM 8.4 Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc). 11728194
Glucocorticoid receptor IC50 = 4.0 nM 8.4 Transcriptional repression activity in HEP G2 cells expressing glucocorticoid re... 11520196
Glucocorticoid receptor Ki = 4.0 nM 8.4 Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexameth... 11728194
Glucocorticoid receptor Ki = 4.0 nM 8.4 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor EC50 = 9.0 nM 8.05 The effective concentration in CV-1 cells for glucocorticoid response element ac... 11728194
Glucocorticoid receptor IC50 = 9.0 nM 8.05 Transcriptional activation in CV-1 cells expressing glucocorticoid receptor 11520196
Glucocorticoid receptor IC50 = 16.0 nM 7.8 Repression activity of GR ligand with interleukin-6 receptor in native cell assa... 11520196
Glucocorticoid receptor IC50 = 140.0 nM 6.85 Glucocorticoid-induced aromatase activity in human skin fibroblasts 11520196
Androgen receptor Ki = 3115.0 nM 5.51 Binding affinity for androgen receptor 11520196
Mineralocorticoid receptor Ki = 3838.0 nM 5.42 Binding affinity for mineralocorticoid receptor 11520196

Literature References

PubMed DOI Target Context # Activities
11520196 10.1021/jm010228c Glucocorticoid receptor 10
11728194 10.1021/jm010367u Glucocorticoid receptor 5
11728194 10.1021/jm010367u Progesterone receptor 1
11520196 10.1021/jm010228c Progesterone receptor 1
11520196 10.1021/jm010228c Mineralocorticoid receptor 1
11520196 10.1021/jm010228c Androgen receptor 1
11520196 10.1021/jm010228c Estrogen receptor 1

Data from ChEMBL 36 via Core Engine