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Compound Detail

CHEMBL276674

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CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276674
Phase Preclinical
Structure Type MOL
InChI Key HQYHXZJKRHOYFK-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

701.8
MW (Da)
6.67
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38F3N5O6S
MW 701.77
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.29

Activity Summary

IC50 13 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.54 9.54 0.3 6
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.52 9.52 0.3 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.0 8.99 1.0 4
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.74 8.74 1.8 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.29 nM 9.54 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 0.29 nM 9.54 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.29 nM 9.54 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... -
Type-1 angiotensin II receptor IC50 = 0.2904 nM 9.54 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.29 nM 9.54 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.29 nM 9.54 Antagonist activity at AT1 receptor in rabbit aorta membranes -
Angiotensin II receptor (AT-1) type-1 IC50 = 0.3 nM 9.52 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 1.0 nM 9.0 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-2 angiotensin II receptor IC50 = 1.0 nM 9.0 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 1.0 nM 9.0 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... -
Type-2 angiotensin II receptor IC50 = 1.1 nM 8.96 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 1.8 nM 8.74 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 18.0 nM 7.75 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 Rattus norvegicus 6
7799397 10.1021/jm00052a006 Rattus norvegicus 3
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
7799397 10.1021/jm00052a006 Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-2 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Angiotensin II receptor 1
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1
- 10.1016/S0960-894X(01)80595-3 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Type-2 angiotensin II receptor 1
- 10.1007/s00044-013-0831-x Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine