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Compound Detail

CHEMBL99513

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CS(=O)(=O)Nc1ccc(N2CCN(CC(O)COc3cccc4c3CCCC4=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99513
Phase Preclinical
Structure Type MOL
InChI Key GGJBLPUTILVLNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.14
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O5S
MW 473.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor beta
CHEMBL2094118
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor beta IC50 = 8400.0 nM 5.08 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 5
1976812 10.1021/jm00172a033 Adrenergic receptor beta 1
1976812 10.1021/jm00172a033 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine