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Compound Detail

CHEMBL335992

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CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335992
Phase Preclinical
Structure Type MOL
InChI Key QASVQWYKHBDCLY-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
4.89
ALogP
3
HBA
1
HBD
35.8
PSA (Ų)
0.81
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 C17H16N2S
MW 280.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 7.62
EC50 2 meas. best 6.61
Ki 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.46 8.46 3.5 2
Progesterone receptor
CHEMBL208
 IC50 7.62 7.295 24.0 2
Progesterone receptor
CHEMBL208
 EC50 6.61 6.18 245.0 2
Androgen receptor
CHEMBL1871
 IC50 6.31 6.31 494.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.69 5.69 2050.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 3.5 nM 8.46 Binding affinity against human progesterone receptor (hPR) in a competitive bind... 10743938
Progesterone receptor Ki = 3.467 nM 8.46 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor IC50 = 24.0 nM 7.62 Antagonist activity against human progesterone receptor (hPR) using cotransfecti... 10743938
Progesterone receptor IC50 = 106.0 nM 6.97 Antagonist activity against human progesterone receptor (hPR) in T47D human brea... 10743938
Progesterone receptor EC50 = 245.0 nM 6.61 Human progesterone receptor (hPR) agonist activity in T47D human breast cancer c... 10743938
Androgen receptor IC50 = 494.0 nM 6.31 Cross-reactivity as binding to human androgen receptor (hAR) 10743938
Progesterone receptor EC50 = 1800.0 nM 5.75 Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells 10743938
Mineralocorticoid receptor IC50 = 2050.0 nM 5.69 Cross-reactivity as binding to human mineralocorticoid receptor (hMR) 10743938
Glucocorticoid receptor IC50 = 2600.0 nM 5.58 Cross-reactivity as binding to human glucocorticoid receptor (hGR) 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