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Compound Detail

CHEMBL3337828

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Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337828
Phase Preclinical
Structure Type MOL
InChI Key HUPHQPAIUGUHQA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.91
ALogP
5
HBA
1
HBD
79.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17FN4O2
MW 376.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 4 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.31 6.295 490.0 2
Progesterone receptor
CHEMBL208
 IC50 5.34 5.29 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 490.0 nM 6.31 Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ... 25187277
Mineralocorticoid receptor IC50 = 530.0 nM 6.28 Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ... 25187277
Progesterone receptor IC50 = 4600.0 nM 5.34 Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin)... 25187277
Progesterone receptor IC50 = 5700.0 nM 5.24 Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) e... 25187277

Literature References

PubMed DOI Target Context # Activities
25187277 10.1016/j.bmc.2014.07.038 Mineralocorticoid receptor 3
25187277 10.1016/j.bmc.2014.07.038 Progesterone receptor 2
25187277 10.1016/j.bmc.2014.07.038 Androgen receptor 1
25187277 10.1016/j.bmc.2014.07.038 No relevant target 1

Data from ChEMBL 36 via Core Engine