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Compound Detail

CHEMBL134260

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

Basic Information

ChEMBL ID CHEMBL134260
Phase Preclinical
Structure Type MOL
InChI Key RSVKCRGCARHPAC-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
5.29
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 C18H20N2S
MW 296.44
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.22

Activity Summary

IC50 5 meas. best 7.51
Ki 3 meas. best 8.21
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.21 8.145 6.2 2
Progesterone receptor
CHEMBL208
 IC50 7.51 7.51 31.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.37 7.37 43.0 1
Androgen receptor
CHEMBL1871
 IC50 7.35 7.35 45.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 7.14 7.045 73.0 2
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.0 6.0 1000.0 1
Progesterone receptor
CHEMBL208
 EC50 5.64 5.64 2290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 6.2 nM 8.21 Binding affinity against human progesterone receptor (hPR) in a competitive bind... 10743938
Progesterone receptor Ki = 8.3 nM 8.08 Binding affinity at progesterone receptor 18513967
Progesterone receptor IC50 = 31.0 nM 7.51 Antagonist activity against human progesterone receptor (hPR) using cotransfecti... 10743938
Glucocorticoid receptor Ki = 43.0 nM 7.37 Displacement of radiolabeled Dexamethasone from glucocorticoid receptor 18513967
Androgen receptor IC50 = 45.0 nM 7.35 Cross-reactivity as binding to human androgen receptor (hAR) 10743938
Glucocorticoid receptor IC50 = 73.0 nM 7.14 Antagonist activity at glucocorticoid receptor assessed as inhibition of dexamet... 18513967
Glucocorticoid receptor IC50 = 113.0 nM 6.95 Cross-reactivity as binding to human glucocorticoid receptor (hGR) 10743938
Mineralocorticoid receptor IC50 = 1000.0 nM 6.0 Cross-reactivity as binding to human mineralocorticoid receptor (hMR) 10743938
Progesterone receptor EC50 = 2290.0 nM 5.64 Human progesterone receptor (hPR) agonist activity expressed in CV-1 cells 10743938

Literature References

PubMed DOI Target Context # Activities
18513967 10.1016/j.bmcl.2008.05.029 Glucocorticoid receptor 7
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
18513967 10.1016/j.bmcl.2008.05.029 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine