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

CHEMBL331455

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)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331455
Phase Preclinical
Structure Type MOL
InChI Key FLXDMWLJSWWEJF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

705.7
MW (Da)
6.42
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35F4N5O6S
MW 705.73
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.74 9.74 0.2 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.62 9.62 0.2 3
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.54 9.395 0.3 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.35 9.35 0.5 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 8.57 8.57 2.7 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 = 0.18 nM 9.74 In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... 7562905
Type-1 angiotensin II receptor IC50 = 0.24 nM 9.62 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.2404 nM 9.62 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.24 nM 9.62 Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor -
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-1 angiotensin II receptor IC50 = 0.45 nM 9.35 In vitro inhibitory activity against angiotensin II receptor type 1, in human ad... 7562905
Type-2 angiotensin II receptor IC50 = 0.56 nM 9.25 In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... 7562905
Type-2 angiotensin II receptor IC50 = 2.7 nM 8.57 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
7562905 10.1021/jm00019a004 Angiotensin II receptor (AT-1) type-1 1

Data from ChEMBL 36 via Core Engine