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Compound Detail

CHEMBL317274

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CS(=O)(=O)Nc1ccc(N2CCN(CC(O)CONC(C3CC3)C3CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317274
Phase Preclinical
Structure Type MOL
InChI Key CHTQMTFTQMLIBL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
1.25
ALogP
7
HBA
3
HBD
94.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N4O4S
MW 438.59
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta IC50 = 15700.0 nM 4.8 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 8
1976812 10.1021/jm00172a033 NON-PROTEIN TARGET 2
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1

Data from ChEMBL 36 via Core Engine