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Compound Detail

CHEMBL338434

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CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338434
Phase Preclinical
Structure Type MOL
InChI Key AADDKLKFCNPPIE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

747.8
MW (Da)
7.59
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.13
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 C36H41F4N5O6S
MW 747.81
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.8 9.73 0.2 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.66 9.66 0.2 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.39 9.22 0.4 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.38 9.38 0.4 3
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.06 8.74 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.16 nM 9.8 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.22 nM 9.66 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 = 0.41 nM 9.39 In vitro inhibitory activity against Angiotensin II receptor, type 1 in human ad... 7562905
Type-1 angiotensin II receptor IC50 = 0.42 nM 9.38 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.4207 nM 9.38 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.42 nM 9.38 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-2 angiotensin II receptor IC50 = 0.88 nM 9.06 In vitro inhibitory activity against Angiotensin II receptor, type 2 in human ad... 7562905
Type-1 angiotensin II receptor IC50 = 0.9 nM 9.05 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 3.8 nM 8.42 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 4
7562905 10.1021/jm00019a004 Rattus norvegicus 4
7562905 10.1021/jm00019a004 Angiotensin II receptor 4
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 3
- 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