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Compound Detail

CHEMBL489788

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Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489788
Phase Preclinical
Structure Type MOL
InChI Key WZKWYTSJJZVJLU-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.39
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O3
MW 347.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 6.92
EC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 EC50 9.4 9.4 0.4 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.92 6.92 120.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.81 6.81 155.0 1
Androgen receptor
CHEMBL1871
 IC50 6.67 6.67 215.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor EC50 = 0.4 nM 9.4 Activity at progesterone receptor assessed as alkaline phosphatase activity in h... 18722119
Glucocorticoid receptor IC50 = 120.0 nM 6.92 Antagonist activity at glucocorticoid receptor by Gal4-DNA binding domain-hormon... 18722119
Mineralocorticoid receptor IC50 = 155.0 nM 6.81 Antagonist activity at mineralocorticoid receptor by Gal4-DNA binding domain-hor... 18722119
Androgen receptor IC50 = 215.0 nM 6.67 Antagonist activity at androgen receptor by Gal4-DNA binding domain-hormone rece... 18722119

Literature References

PubMed DOI Target Context # Activities
18722119 10.1016/j.bmcl.2008.08.015 Unchecked 3
18722119 10.1016/j.bmcl.2008.08.015 Progesterone receptor 1
18722119 10.1016/j.bmcl.2008.08.015 Estrogen receptor 1
18722119 10.1016/j.bmcl.2008.08.015 Androgen receptor 1
18722119 10.1016/j.bmcl.2008.08.015 Glucocorticoid receptor 1
18722119 10.1016/j.bmcl.2008.08.015 Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine