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Compound Detail

CHEMBL339722

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CCCCc1nn(-c2cc(NC(=O)COCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339722
Phase Preclinical
Structure Type MOL
InChI Key MKVBRDKUMBQNQV-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

716.2
MW (Da)
6.07
ALogP
10
HBA
2
HBD
150.6
PSA (Ų)
0.17
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 C34H39ClFN5O7S
MW 716.23
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.62

Activity Summary

IC50 10 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 10.0 10.0 0.1 3
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.7 9.61 0.2 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.57 9.57 0.3 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.42 9.335 0.4 2
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.92 8.76 1.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.1 nM 10.0 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-2 angiotensin II receptor IC50 = 0.2 nM 9.7 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Angiotensin II receptor (AT-1) type-1 IC50 = 0.27 nM 9.57 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 0.3 nM 9.52 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.38 nM 9.42 In vitro inhibitory activity against Angiotensin II receptor, type 1 in human ad... 7562905
Type-1 angiotensin II receptor IC50 = 0.56 nM 9.25 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 1.2 nM 8.92 In vitro inhibitory activity against Angiotensin II receptor, type 2 in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 2.5 nM 8.6 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 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