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Compound Detail

CHEMBL3337725

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Cn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337725
Phase Preclinical
Structure Type MOL
InChI Key YGUFFARYBRSEJV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

323.3
MW (Da)
3.22
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.79
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 C18H14FN3O2
MW 323.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.77 6.655 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 170.0 nM 6.77 Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ... 25187277
Mineralocorticoid receptor IC50 = 290.0 nM 6.54 Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ... 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

Data from ChEMBL 36 via Core Engine