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Compound Detail

CHEMBL122157

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CCC(=O)Nc1ccc(Br)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 CHEMBL122157
Phase Preclinical
Structure Type MOL
InChI Key ARZSHBUQUYOQDP-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

702.6
MW (Da)
5.78
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33BrFN5O6S
MW 702.60
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.32 9.14 0.5 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.25 9.25 0.6 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.06 9.06 0.9 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.77 8.77 1.7 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.48 nM 9.32 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-1 angiotensin II receptor IC50 = 0.56 nM 9.25 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.56 nM 9.25 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.561 nM 9.25 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Angiotensin II receptor (AT-1) type-1 IC50 = 0.88 nM 9.06 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 1.1 nM 8.96 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 1.7 nM 8.77 In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... 7562905
Type-1 angiotensin II receptor IC50 = 3.4 nM 8.47 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
7562905 10.1021/jm00019a004 Rattus norvegicus 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