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

CHEMBL217673

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(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217673
Phase Preclinical
Structure Type MOL
InChI Key IEKPELSFCDOQBA-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
5.01
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O4S
MW 469.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

Ki 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 9.22 9.1733 0.6 3
Type-1 angiotensin II receptor
CHEMBL5743
 Ki 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 Ki 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor Ki = 0.6 nM 9.22 Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane 17125268
Type-1 angiotensin II receptor Ki = 0.7 nM 9.15 Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane 18599297
Unchecked Ki = 0.7 nM 9.15 Displacement of [125I]-Ang II from AT2 receptor in pig uterus myometrial membran... 25699147
Type-2 angiotensin II receptor Ki = 0.7 nM 9.15 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Type-2 angiotensin II receptor Ki = 0.7 nM 9.15 Binding affinity to angiotensin II receptor (unknown origin) 26390077

Literature References

PubMed DOI Target Context # Activities
17125268 10.1021/jm0606185 Type-2 angiotensin II receptor 2
25699147 10.1021/ml500427r Type-2 angiotensin II receptor 2
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 Unchecked 1
25699147 10.1021/ml500427r NG108-15 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