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Compound Detail

CHEMBL1215625

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Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@H]3[C@H]2C2CCCC2)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215625
Phase Preclinical
Structure Type MOL
InChI Key SSZMAARPGXYFMA-DHIUTWEWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.25
ALogP
5
HBA
1
HBD
85.9
PSA (Ų)
0.83
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 C24H23N3O3
MW 401.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 39.0 nM 7.41 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