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Compound Detail

CHEMBL98907

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CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98907
Phase Preclinical
Structure Type MOL
InChI Key PHPBPOAOXZGRJY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
5.29
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N7
MW 437.55
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 0.5 nM 9.3 Binding affinity towards Angiotensin receptor from rabbit aorta 1895308

Literature References

PubMed DOI Target Context # Activities
1895308 10.1021/jm00113a035 Angiotensin II receptor 1
1895308 10.1021/jm00113a035 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine