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Compound Detail

CHEMBL340078

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CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340078
Phase Preclinical
Structure Type MOL
InChI Key WYPIMZRCEFEPBN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

792.6
MW (Da)
8.02
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.12
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 C36H31Cl2F4N5O5S
MW 792.64
Aromatic Rings 5
Heavy Atoms 53
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.8 9.8 0.2 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.48 9.455 0.3 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.44 9.44 0.4 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.02 9.02 1.0 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.16 nM 9.8 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.33 nM 9.48 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.36 nM 9.44 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.36 nM 9.44 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.3606 nM 9.44 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-2 angiotensin II receptor IC50 = 0.37 nM 9.43 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-1 angiotensin II receptor IC50 = 0.96 nM 9.02 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 5.1 nM 8.29 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