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

CHEMBL95894

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
COc1ccc(OCC(O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95894
Phase Preclinical
Structure Type MOL
InChI Key NOOBICYPDSBSHQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
0.83
ALogP
7
HBA
4
HBD
126.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O6S
MW 437.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 IC50 4.36 4.36 43800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta IC50 = 43800.0 nM 4.36 Tested for Beta adrenergic receptor binding inhibition from canine ventricular t... 1976812

Literature References

PubMed DOI Target Context # Activities
1976812 10.1021/jm00172a033 Canis familiaris 2
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1
1976812 10.1021/jm00172a033 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine