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Compound Detail

CHEMBL131855

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CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131855
Phase Preclinical
Structure Type MOL
InChI Key CJZROCCAPJVVQO-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
5.20
ALogP
3
HBA
1
HBD
35.8
PSA (Ų)
0.78
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 C18H18N2S
MW 294.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 7.48
Ki 2 meas. best 7.59
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 7.59 7.585 25.7 2
Progesterone receptor
CHEMBL208
 IC50 7.48 7.195 33.0 2
Androgen receptor
CHEMBL1871
 IC50 6.7 6.7 200.0 1
Progesterone receptor
CHEMBL208
 EC50 6.3 6.3 500.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.11 6.11 780.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 25.7 nM 7.59 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor Ki = 26.0 nM 7.58 Binding affinity against human progesterone receptor (hPR) in a competitive bind... 10743938
Progesterone receptor IC50 = 33.0 nM 7.48 Antagonist activity against human progesterone receptor (hPR) using cotransfecti... 10743938
Progesterone receptor IC50 = 123.0 nM 6.91 Antagonist activity against human progesterone receptor (hPR) in T47D human brea... 10743938
Androgen receptor IC50 = 200.0 nM 6.7 Cross-reactivity as binding to human androgen receptor (hAR) 10743938
Progesterone receptor EC50 = 500.0 nM 6.3 Human progesterone receptor (hPR) agonist activity in T47D human breast cancer c... 10743938
Glucocorticoid receptor IC50 = 780.0 nM 6.11 Cross-reactivity as binding to human glucocorticoid receptor (hGR) 10743938
Mineralocorticoid receptor IC50 = 2000.0 nM 5.7 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 9
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

Data from ChEMBL 36 via Core Engine