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

CHEMBL438826

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
CC1(C)CC2(CN(Cc3ccc(NS(C)(=O)=O)cc3)CCO2)c2cc(Br)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438826
Phase Preclinical
Structure Type MOL
InChI Key FQUQTHWXGLVLOV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
4.11
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27BrN2O4S
MW 495.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 5.22 5.22 6025.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 6025.6 nM 5.22 Vasorelaxation activity on KCl-induced contractile tone in Wistar rat thoracic a... 17181142
Aorta IC50 = 6025.6 nM 5.22 Vasorelaxation activity in Wistar rat thoracic aortic ring assessed as inhibitio... 18925735

Literature References

PubMed DOI Target Context # Activities
17181142 10.1021/jm061228l Rattus norvegicus 8
18925735 10.1021/jm800956g Rattus norvegicus 4
17181142 10.1021/jm061228l Aorta 2
18925735 10.1021/jm800956g Aorta 2
19595602 10.1016/j.bmc.2009.06.028 Heart 1

Data from ChEMBL 36 via Core Engine