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Compound Detail

CHEMBL98979

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CS(=O)(=O)Nc1ccc(C(=O)NCCNCC(O)COc2ccccc2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98979
Phase Preclinical
Structure Type MOL
InChI Key QYRRRQWGGISMAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
0.69
ALogP
7
HBA
4
HBD
140.6
PSA (Ų)
0.38
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 C20H24N4O5S
MW 432.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta IC50 = 2900.0 nM 5.54 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

Data from ChEMBL 36 via Core Engine