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Compound Detail

CHEMBL301716

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CCCCc1nc2ccc(C)c(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301716
Phase Preclinical
Structure Type MOL
InChI Key AFQAWKNDIWAUQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.37
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O2
MW 480.57
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 910.0 nM 6.04 In vitro for inhibition of specific binding of [125I]-angiotensin II (0.02 nM) t... 8510105

Literature References

PubMed DOI Target Context # Activities
8510105 10.1021/jm00064a011 Unchecked 1
8510105 10.1021/jm00064a011 Angiotensin II receptor 1
8510105 10.1021/jm00064a011 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine