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Compound Detail

CHEMBL273542

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CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273542
Phase Preclinical
Structure Type MOL
InChI Key PLKVKLNGSGPVQK-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

750.6
MW (Da)
6.68
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.17
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 C35H33BrFN5O6S
MW 750.65
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.74 9.385 0.2 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.32 9.32 0.5 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.82 8.82 1.5 3
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.39 8.39 4.1 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.18 nM 9.74 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Angiotensin II receptor (AT-1) type-1 IC50 = 0.48 nM 9.32 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.93 nM 9.03 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 1.503 nM 8.82 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-2 angiotensin II receptor IC50 = 4.1 nM 8.39 In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... 7562905
Type-1 angiotensin II receptor IC50 = 24.0 nM 7.62 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 Rattus norvegicus 6
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