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Compound Detail

CHEMBL258191

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Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258191
Phase Preclinical
Structure Type MOL
InChI Key ZAINQQRFGATLID-UHFFFAOYSA-N
4
Targets
17
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.9
MW (Da)
6.49
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN2
MW 338.88
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.11

Activity Summary

Ki 10 meas. best 9.52
IC50 4 meas. best 8.03
EC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.52 9.32 0.3 3
Progesterone receptor
CHEMBL208
 Ki 8.09 7.9567 8.2 3
Glucocorticoid receptor
CHEMBL2034
 IC50 8.03 7.795 9.4 4
Glucocorticoid receptor
CHEMBL2034
 EC50 7.92 7.7733 12.0 3
Mineralocorticoid receptor
CHEMBL1994
 Ki 7.68 7.68 21.0 2
Androgen receptor
CHEMBL1871
 Ki 7.24 7.24 57.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.3 nM 9.52 Displacement of radiolabeled Dexamethasone from glucocorticoid receptor 18513967
Glucocorticoid receptor Ki = 0.6 nM 9.22 Displacement of radiolabeled Dexamethasone from glucocorticoid receptor 18513967
Glucocorticoid receptor Ki = 0.6 nM 9.22 Displacement of radiolabeled Dexamethasone from glucocorticoid receptor expresse... 21115247
Progesterone receptor Ki = 8.2 nM 8.09 Binding affinity at progesterone receptor 18513967
Glucocorticoid receptor IC50 = 9.4 nM 8.03 Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulat... 21115247
Glucocorticoid receptor IC50 = 10.0 nM 8.0 Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 b... 18513967
Glucocorticoid receptor EC50 = 12.0 nM 7.92 Agonist activity at glucocorticoid receptor assessed as glucose response element... 18513967
Glucocorticoid receptor IC50 = 12.0 nM 7.92 Activity at glucocorticoid receptor assessed as repression of TNFalpha and IL1 b... 18513967
Progesterone receptor Ki = 13.0 nM 7.89 Binding affinity to progesterone receptor 21115247
Progesterone receptor Ki = 13.0 nM 7.89 Binding affinity at progesterone receptor 18513967
Glucocorticoid receptor EC50 = 20.0 nM 7.7 Agonist activity at glucocorticoid receptor assessed as glucose response element... 18513967
Glucocorticoid receptor EC50 = 20.0 nM 7.7 Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected ... 21115247
Mineralocorticoid receptor Ki = 21.0 nM 7.68 Binding affinity at mineralocorticoid receptor 18513967
Mineralocorticoid receptor Ki = 21.0 nM 7.68 Binding affinity to mineralocorticoid receptor 21115247
Androgen receptor Ki = 57.0 nM 7.24 Binding affinity at androgen receptor 18513967
Androgen receptor Ki = 57.0 nM 7.24 Binding affinity to androgen receptor 21115247
Glucocorticoid receptor IC50 = 59.0 nM 7.23 Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human... 21115247

Literature References

PubMed DOI Target Context # Activities
18513967 10.1016/j.bmcl.2008.05.029 Glucocorticoid receptor 14
21115247 10.1016/j.bmcl.2010.11.047 Glucocorticoid receptor 7
18513967 10.1016/j.bmcl.2008.05.029 Progesterone receptor 2
18513967 10.1016/j.bmcl.2008.05.029 Mineralocorticoid receptor 1
18513967 10.1016/j.bmcl.2008.05.029 Androgen receptor 1
21115247 10.1016/j.bmcl.2010.11.047 Progesterone receptor 1
21115247 10.1016/j.bmcl.2010.11.047 Mineralocorticoid receptor 1
21115247 10.1016/j.bmcl.2010.11.047 Androgen receptor 1

Data from ChEMBL 36 via Core Engine