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Compound Detail

CHEMBL1215486

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Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215486
Phase Preclinical
Structure Type MOL
InChI Key MLSLCRTVTQJOGF-UPVQGACJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.91
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O2
MW 399.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 4.0 nM 8.4 Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human... 20672822

Literature References

PubMed DOI Target Context # Activities
20672822 10.1021/jm100505n Mineralocorticoid receptor 1

Data from ChEMBL 36 via Core Engine