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Compound Detail

CHEMBL132889

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Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132889
Phase Preclinical
Structure Type MOL
InChI Key MWIXIWILHMYRGD-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.65
ALogP
4
HBA
1
HBD
52.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2OS
MW 324.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.08

Activity Summary

IC50 4 meas. best 8.0
Ki 3 meas. best 8.41
EC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.41 8.41 3.9 3
Progesterone receptor
CHEMBL208
 IC50 8.0 8.0 10.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 7.46 7.46 35.0 1
Androgen receptor
CHEMBL1871
 IC50 6.82 6.82 150.0 1
Progesterone receptor
CHEMBL208
 EC50 6.46 6.46 350.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 3.9 nM 8.41 Binding affinity against human progesterone receptor (hPR) in a competitive bind... 10743938
Progesterone receptor Ki = 3.89 nM 8.41 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor Ki = 3.9 nM 8.41 Binding affinity to human progesterone receptor by competitive assay 25978072
Progesterone receptor IC50 = 10.0 nM 8.0 Antagonist activity against human progesterone receptor (hPR) using cotransfecti... 10743938
Glucocorticoid receptor IC50 = 35.0 nM 7.46 Cross-reactivity as binding to human glucocorticoid receptor (hGR) 10743938
Androgen receptor IC50 = 150.0 nM 6.82 Cross-reactivity as binding to human androgen receptor (hAR) 10743938
Progesterone receptor EC50 = 350.0 nM 6.46 Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells 10743938
Mineralocorticoid receptor IC50 = 2100.0 nM 5.68 Cross-reactivity as binding to human mineralocorticoid receptor (hMR) 10743938

Literature References

PubMed DOI Target Context # Activities
10743938 10.1016/s0960-894x(00)00011-1 Progesterone receptor 5
10743938 10.1016/s0960-894x(00)00011-1 Androgen receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Glucocorticoid receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Estrogen receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Mineralocorticoid receptor 2
16821785 10.1021/jm060234e Progesterone receptor 1
25978072 10.1021/jm501758q Progesterone receptor 1

Data from ChEMBL 36 via Core Engine