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Compound Detail

CHEMBL206278

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C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206278
Phase Preclinical
Structure Type MOL
InChI Key IGKYKALCCDIEDH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
6.01
ALogP
3
HBA
1
HBD
21.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FNOS
MW 369.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 6.72 6.72 190.0 2
Progesterone receptor
CHEMBL208
 IC50 5.85 5.85 1400.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 190.0 nM 6.72 Binding affinity to human GR 16386422
Glucocorticoid receptor IC50 = 190.0 nM 6.72 Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence... 17681466
Progesterone receptor IC50 = 1400.0 nM 5.85 Binding affinity to human PR 16386422
Progesterone receptor IC50 = 1400.0 nM 5.85 Displacement of RU486 from human progesterone receptor by fluorescence polarizat... 17681466

Literature References

PubMed DOI Target Context # Activities
16386422 10.1016/j.bmcl.2005.12.043 Glucocorticoid receptor 1
16386422 10.1016/j.bmcl.2005.12.043 Progesterone receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Glucocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Progesterone receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Mineralocorticoid receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Estrogen receptor 1
17681466 10.1016/j.bmcl.2007.07.021 Liver microsomes 1
17681466 10.1016/j.bmcl.2007.07.021 Fibroblast 1

Data from ChEMBL 36 via Core Engine