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Compound Detail

CHEMBL317360

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CCCCC1=NC(Cl)C(C(=O)O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317360
Phase Preclinical
Structure Type MOL
InChI Key LQKFPQGKTUKZDV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
3.96
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN6O2
MW 438.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 6.0 nM 8.22 Binding affinity towards Angiotensin receptor from rabbit aorta 1895308

Literature References

PubMed DOI Target Context # Activities
1895308 10.1021/jm00113a035 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine