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Compound Detail

CHEMBL124771

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CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124771
Phase Preclinical
Structure Type MOL
InChI Key ANYZBXXMSODYCE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

730.7
MW (Da)
6.56
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.18
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 C33H37BrFN5O6S
MW 730.66
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.92 9.92 0.1 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.82 9.82 0.1 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.55 9.48 0.3 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.3 9.3 0.5 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.12 nM 9.92 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.12 nM 9.92 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.1202 nM 9.92 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Angiotensin II receptor (AT-1) type-1 IC50 = 0.15 nM 9.82 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.28 nM 9.55 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.39 nM 9.41 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-1 angiotensin II receptor IC50 = 0.5 nM 9.3 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 2.3 nM 8.64 In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... 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