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Compound Detail

CHEMBL3263753

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COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@H](C3CCCC3)C2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263753
Phase Preclinical
Structure Type MOL
InChI Key OHAGKIGZLGETKX-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.14
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O3
MW 404.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 4450.0 nM 5.35 Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based... 24738581

Literature References

PubMed DOI Target Context # Activities
24738581 10.1021/jm500206r No relevant target 2
24738581 10.1021/jm500206r Mineralocorticoid receptor 1
24738581 10.1021/jm500206r Progesterone receptor 1
24738581 10.1021/jm500206r Glucocorticoid receptor 1
24738581 10.1021/jm500206r Androgen receptor 1

Data from ChEMBL 36 via Core Engine