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

CHEMBL339806

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
CCCCNC(=O)c1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339806
Phase Preclinical
Structure Type MOL
InChI Key NRYHOMBCPNRUJD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

730.7
MW (Da)
5.96
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 C33H37BrFN5O6S
MW 730.66
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.54 9.305 0.3 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 8.74 8.74 1.8 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.46 8.46 3.5 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.43 8.43 3.7 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.29 nM 9.54 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 0.86 nM 9.07 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 rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 1.8 nM 8.74 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 1.803 nM 8.74 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Angiotensin II receptor (AT-1) type-1 IC50 = 3.5 nM 8.46 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 3.7 nM 8.43 In vitro inhibitory activity against Angiotensin II receptor type 2 in human adr... 7562905
Type-1 angiotensin II receptor IC50 = 17.0 nM 7.77 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 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
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1

Data from ChEMBL 36 via Core Engine