Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL334300

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334300
Phase Preclinical
Structure Type MOL
InChI Key BRBKSPFRJQPDPQ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

668.2
MW (Da)
6.31
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.19
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 C33H38ClN5O6S
MW 668.22
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.38

Activity Summary

IC50 11 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.89 9.89 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.68 9.68 0.2 5
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.55 9.55 0.3 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.05 8.8833 0.9 3
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.24 8.24 5.8 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 = 0.13 nM 9.89 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.21 nM 9.68 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 0.21 nM 9.68 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.2104 nM 9.68 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.21 nM 9.68 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.21 nM 9.68 Antagonist activity at AT1 receptor in rabbit aorta membranes -
Type-1 angiotensin II receptor IC50 = 0.28 nM 9.55 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 0.89 nM 9.05 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 1.6 nM 8.8 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-2 angiotensin II receptor IC50 = 1.6 nM 8.8 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 5.8 nM 8.24 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
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
- 10.1007/s00044-013-0831-x Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine