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

CHEMBL289614

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
CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289614
Phase Preclinical
Structure Type MOL
InChI Key GABMQILPAPONQS-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

576.8
MW (Da)
6.74
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.20
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 C32H40N4O4S
MW 576.76
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.01

Activity Summary

IC50 6 meas. best 9.15
Ki 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.15 9.15 0.7 3
Type-1 angiotensin II receptor
CHEMBL5743
 Ki 9.15 9.15 0.7 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.68 8.68 2.1 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.68 8.68 2.1 1
Type-1 angiotensin II receptor A
CHEMBL329
 Ki 8.68 8.68 2.1 1
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 8.68 8.68 2.1 1
Unchecked
CHEMBL612545
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Binding affinity towards Angiotensin II receptor, type 2 was measured through di... 14998339
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Binding affinity to AT2 receptor (unknown origin) 25699147
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Type-1 angiotensin II receptor Ki = 0.7 nM 9.15 Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane 18599297
Angiotensin II receptor (AT-1) type-1 IC50 = 2.1 nM 8.68 Inhibitory concentration against Angiotensin II receptor, type 1 was measured th... 14998339
Type-1 angiotensin II receptor IC50 = 2.1 nM 8.68 Displacement of [125I]-[Sar1,Leu8]angiotensin II from human AT1 receptor express... 25699147
Unchecked IC50 = 2.1 nM 8.68 Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 rec... 26810314
Type-1 angiotensin II receptor A Ki = 2.1 nM 8.68 Displacement of [125]Ang2 from AT1 receptor in rat liver membrane 18599297
Type-2 angiotensin II receptor Ki = 2.1 nM 8.68 Binding affinity to angiotensin II receptor (unknown origin) 26390077

Literature References

PubMed DOI Target Context # Activities
14998339 10.1021/jm031031i Angiotensin II receptor (AT-1) type-1 1
14998339 10.1021/jm031031i Type-2 angiotensin II receptor 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor A 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor 1
25699147 10.1021/ml500427r Type-2 angiotensin II receptor 1
25699147 10.1021/ml500427r Type-1 angiotensin II receptor 1
26810314 10.1016/j.bmcl.2015.10.084 Type-2 angiotensin II receptor 1
26810314 10.1016/j.bmcl.2015.10.084 Unchecked 1
26390077 10.1021/acs.jmedchem.5b00982 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine