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

CHEMBL279629

L-159913
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(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279629
Name L-159913
Phase Preclinical
Structure Type MOL
InChI Key JVOGASLNIGJLLS-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
6.23
ALogP
7
HBA
1
HBD
103.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29F3N4O4S
MW 634.68
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.11

Activity Summary

IC50 15 meas. best 9.51
Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 9.51 9.495 0.3 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.37 9.34 0.4 6
Type-1 angiotensin II receptor
CHEMBL227
 Ki 8.77 8.77 1.7 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.6 8.6 2.5 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 6.57 6.496 270.0 5

Pharmacokinetic Data

Parameter Value Units Species
F 44.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor B IC50 = 0.31 nM 9.51 In vitro binding affinity towards Angiotensin II receptor, type 1 to displace 12... -
Type-1 angiotensin II receptor B IC50 = 0.33 nM 9.48 In vitro binding affinity towards Angiotensin II receptor, type 1 to displace 12... -
Type-1 angiotensin II receptor IC50 = 0.43 nM 9.37 Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor... -
Type-1 angiotensin II receptor IC50 = 0.43 nM 9.37 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 0.43 nM 9.37 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.43 nM 9.37 Antagonist activity at AT1 receptor in rabbit aorta membranes -
Type-1 angiotensin II receptor IC50 = 0.5 nM 9.3 In vitro binding affinity towards angiotensin-1 receptor to displace 125I[Sar,Il... -
Type-1 angiotensin II receptor IC50 = 0.55 nM 9.26 In vitro binding affinity towards angiotensin-1 receptor to displace 125I[Sar,Il... -
Type-1 angiotensin II receptor Ki = 1.7 nM 8.77 Binding affinity to angiotensin AT1 receptor 21071232
Type-1 angiotensin II receptor IC50 = 2.5 nM 8.6 In vitro binding affinity towards Angiotensin II receptor, type 1 to displace 12... -
Type-2 angiotensin II receptor IC50 = 270.0 nM 6.57 In vitro binding affinity towards Angiotensin II receptor, type 2 to displace 12... -
Type-2 angiotensin II receptor IC50 = 300.0 nM 6.52 In vitro binding affinity towards Angiotensin II receptor, type 2 to displace 12... -
Type-2 angiotensin II receptor IC50 = 300.0 nM 6.52 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-2 angiotensin II receptor IC50 = 300.0 nM 6.52 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 450.0 nM 6.35 Inhibitory activity at Angiotensin II type 2 receptor. 8576904

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81132-X Rattus norvegicus 8
- 10.1016/S0960-894X(01)81132-X Type-1 angiotensin II receptor 6
- 10.1016/S0960-894X(01)81132-X Type-2 angiotensin II receptor 5
- 10.1016/S0960-894X(01)81132-X Rhesus monkey 4
- 10.1016/S0960-894X(01)81132-X Canis familiaris 4
- 10.1016/S0960-894X(01)81132-X Type-1 angiotensin II receptor B 3
- 10.1016/S0960-894X(01)81132-X Pan troglodytes 3
- 10.1007/s00044-013-0831-x Type-1 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 1
21071232 10.1016/j.bmc.2010.10.043 Rhesus monkey 1
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-2 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine