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Compound Detail

CHEMBL1215689

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O=[N+]([O-])c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215689
Phase Preclinical
Structure Type MOL
InChI Key HPYCSMRZVJTSRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.80
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.52
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 C21H16FN3O3
MW 377.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 460.0 nM 6.34 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
20672822 10.1021/jm100505n Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine