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Compound Detail

CHEMBL262958

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CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262958
Phase Preclinical
Structure Type MOL
InChI Key VPGBXMVPAQLPJI-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

483.9
MW (Da)
4.59
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN3O5
MW 483.95
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 6.92
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 7.2 7.2 63.1 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 6.92 6.885 120.0 2
Angiotensin II receptor
CHEMBL2094112
 IC50 6.85 6.85 140.0 2
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 6.85 6.85 140.0 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 63.1 nM 7.2 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 120.0 nM 6.92 Inhibitory activity against Angiotensin II receptor type 1 in rat adrenal membra... 8576904
Angiotensin II receptor (AT-1) type-1 IC50 = 140.0 nM 6.85 Inhibitory concentration that gives 50% displacement of specific binding at labe... 12593652
Type-1 angiotensin II receptor B IC50 = 140.0 nM 6.85 Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver. 8510101
Angiotensin II receptor IC50 = 140.0 nM 6.85 Inhibitory concentration that gave 50 percent displacement of specific binding o... 2329553
Angiotensin II receptor IC50 = 140.0 nM 6.85 Ability to displace [3H]AII (2 nM) from its specific binding sites in rat adrena... 2329554
Type-1 angiotensin II receptor IC50 = 420.0 nM 6.38 Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II recepto... 8496939

Literature References

PubMed DOI Target Context # Activities
12593652 10.1021/jm021032v Angiotensin II receptor (AT-1) type-1 1
8510101 10.1021/jm00064a007 Type-1 angiotensin II receptor B 1
2329553 10.1021/jm00167a007 Angiotensin II receptor 1
8496939 10.1021/jm00057a009 Type-1 angiotensin II receptor 1
2329554 10.1021/jm00167a008 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Angiotensin II receptor (AT-1) type-1 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine