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Compound Detail

CHEMBL419158

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COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419158
Phase Preclinical
Structure Type MOL
InChI Key UTLVNNNRCCRBDZ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
7.76
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23Cl2NO2
MW 452.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.27

Activity Summary

IC50 5 meas. best 8.89
Ki 4 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.89 7.538 1.3 5
Glucocorticoid receptor
CHEMBL2034
 Ki 8.48 7.8833 3.3 3
Progesterone receptor
CHEMBL208
 Ki 5.81 5.81 1560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 1.3 nM 8.89 Transcriptional repression of IL-1 stimulated IL-6 expression in native cells co... 11520196
Glucocorticoid receptor Ki = 3.3 nM 8.48 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor Ki = 7.1 nM 8.15 Binding affinity for 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 = 67.0 nM 7.17 Transcriptional repression activity in HEP G2 cells expressing glucocorticoid re... 11520196
Glucocorticoid receptor Ki = 95.0 nM 7.02 Binding affinity for glucocorticoid receptor 11520196
Glucocorticoid receptor IC50 = 107.0 nM 6.97 Transcriptional activation in CV-1 cells expressing glucocorticoid receptor 11520196
Glucocorticoid receptor IC50 = 139.0 nM 6.86 Glucocorticoid-induced aromatase activity in human skin fibroblasts 11520196
Progesterone receptor Ki = 1560.0 nM 5.81 Binding affinity for progesterone receptor 11520196

Literature References

PubMed DOI Target Context # Activities
11520196 10.1021/jm010228c Glucocorticoid receptor 13
11520196 10.1021/jm010228c Progesterone receptor 3
11520196 10.1021/jm010228c Mineralocorticoid receptor 1
11520196 10.1021/jm010228c Androgen receptor 1

Data from ChEMBL 36 via Core Engine