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Compound Detail

CHEMBL338101

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CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338101
Phase Preclinical
Structure Type MOL
InChI Key DDRMQVVVNMEVAD-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

734.7
MW (Da)
7.05
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H37Cl2N5O5S
MW 734.71
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 10.15 10.15 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.85 9.85 0.1 5
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.96 8.7333 1.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.071 nM 10.15 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.14 nM 9.85 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 0.14 nM 9.85 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.1403 nM 9.85 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.14 nM 9.85 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.14 nM 9.85 Antagonist activity at AT1 receptor in rabbit aorta membranes -
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-2 angiotensin II receptor IC50 = 2.4 nM 8.62 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-2 angiotensin II receptor IC50 = 2.4 nM 8.62 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905

Literature References

PubMed DOI Target Context # Activities
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 2
7562905 10.1021/jm00019a004 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 Type-1 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1
- 10.1007/s00044-013-0831-x Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine