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Compound Detail

CHEMBL125760

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CCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125760
Phase Preclinical
Structure Type MOL
InChI Key DECHRKDVEZQXQI-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

688.2
MW (Da)
5.29
ALogP
10
HBA
2
HBD
150.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35ClFN5O7S
MW 688.18
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.71

Activity Summary

IC50 8 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.49 9.48 0.3 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.0 9.0 1.0 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.82 8.82 1.5 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.72 8.72 1.9 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.32 nM 9.49 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 0.34 nM 9.47 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Angiotensin II receptor (AT-1) type-1 IC50 = 1.0 nM 9.0 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 1.5 nM 8.82 In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... 7562905
Type-1 angiotensin II receptor IC50 = 1.9 nM 8.72 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 1.9 nM 8.72 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 1.901 nM 8.72 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 6.1 nM 8.21 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905

Literature References

PubMed DOI Target Context # Activities
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 3
7562905 10.1021/jm00019a004 Angiotensin II receptor 3
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 2
- 10.1007/s00044-011-9815-x Type-1 angiotensin II receptor 2
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1

Data from ChEMBL 36 via Core Engine