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Compound Detail

CHEMBL122401

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CCCCNC(=O)c1ccc(Br)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122401
Phase Preclinical
Structure Type MOL
InChI Key JKXFAOAAQSTEDR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

817.6
MW (Da)
7.56
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33BrCl2FN5O5S
MW 817.56
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -1.49

Activity Summary

IC50 8 meas. best 10.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 10.04 9.74 0.1 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.92 9.92 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.36 9.36 0.4 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.8 8.8 1.6 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.092 nM 10.04 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Angiotensin II receptor (AT-1) type-1 IC50 = 0.12 nM 9.92 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.36 nM 9.44 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-1 angiotensin II receptor IC50 = 0.44 nM 9.36 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.44 nM 9.36 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.4406 nM 9.36 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 1.6 nM 8.8 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 2.0 nM 8.7 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