Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL235206

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235206
Phase Preclinical
Structure Type MOL
InChI Key NOUXCOKPRXVTDP-HXUWFJFHSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.53
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20F2N2O2S
MW 390.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.90

Activity Summary

Ki 8 meas. best 9.5
IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 Ki 9.5 9.405 0.3 2
Glucocorticoid receptor
CHEMBL2034
 Ki 8.23 8.14 5.9 2
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.57 7.57 27.2 1
Progesterone receptor
CHEMBL208
 Ki 6.79 6.56 162.9 2
Androgen receptor
CHEMBL1871
 Ki 6.68 6.42 211.0 2
Progesterone receptor
CHEMBL208
 IC50 6.15 6.15 715.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor Ki = 0.319 nM 9.5 Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expre... 24900294
Mineralocorticoid receptor Ki = 0.494 nM 9.31 Binding affinity to human mineralocorticoid receptor 18038968
Glucocorticoid receptor Ki = 5.93 nM 8.23 Displacement of [3H]methyltrienolone from human glucocorticoid receptor expresse... 24900294
Glucocorticoid receptor Ki = 8.9 nM 8.05 Binding affinity to human glucocorticoid receptor 18038968
Mineralocorticoid receptor IC50 = 27.2 nM 7.57 Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cell... 24900294
Progesterone receptor Ki = 162.9 nM 6.79 Binding affinity to human progesterone receptor 18038968
Androgen receptor Ki = 211.0 nM 6.68 Displacement of [3H]methyltrienolone from human androgen receptor expressed in H... 24900294
Progesterone receptor Ki = 464.0 nM 6.33 Displacement of [3H]methyltrienolone from human progesterone receptor expressed ... 24900294
Androgen receptor Ki = 700.1 nM 6.16 Binding affinity to human androgen receptor 18038968
Progesterone receptor IC50 = 715.0 nM 6.15 Antagonist activity at human progesterone receptor expressed in HEK293 cells ass... 24900294

Literature References

PubMed DOI Target Context # Activities
24900294 10.1021/ml100220b Mineralocorticoid receptor 3
24900294 10.1021/ml100220b Progesterone receptor 3
18038968 10.1021/jm701186z Mineralocorticoid receptor 2
18038968 10.1021/jm701186z Androgen receptor 1
18038968 10.1021/jm701186z Progesterone receptor 1
18038968 10.1021/jm701186z Estrogen receptor 1
18038968 10.1021/jm701186z Glucocorticoid receptor 1
18038968 10.1021/jm701186z Rattus norvegicus 1
24900294 10.1021/ml100220b Glucocorticoid receptor 1
24900294 10.1021/ml100220b Androgen receptor 1

Data from ChEMBL 36 via Core Engine