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Compound Detail

CHEMBL408957

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O=C(O)COc1ccc(Sc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408957
Phase Preclinical
Structure Type MOL
InChI Key FVKWZPMZEPDGKS-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
4.82
ALogP
5
HBA
3
HBD
78.8
PSA (Ų)
0.36
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 C24H24ClNO4S
MW 457.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

EC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 85.0 nM 7.07 Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... 18307290

Literature References

PubMed DOI Target Context # Activities
18307290 10.1021/jm701324c Beta-3 adrenergic receptor 2
18307290 10.1021/jm701324c Canis familiaris 2
18307290 10.1021/jm701324c Beta-1 adrenergic receptor 1
18307290 10.1021/jm701324c Unchecked 1

Data from ChEMBL 36 via Core Engine