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Compound Detail

CHEMBL122380

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CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(F)ccc4F)cc3F)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122380
Phase Preclinical
Structure Type MOL
InChI Key FDFADTZMGVFJIN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

770.6
MW (Da)
6.74
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H31BrF3N5O5S
MW 770.63
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.82 9.75 0.1 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.66 9.66 0.2 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.64 9.64 0.2 3
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.82 8.82 1.5 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.15 nM 9.82 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.21 nM 9.68 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Angiotensin II receptor (AT-1) type-1 IC50 = 0.22 nM 9.66 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.23 nM 9.64 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.23 nM 9.64 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.2301 nM 9.64 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
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 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