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Compound Detail

CHEMBL32640

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CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC(=O)O)cc3)CC2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32640
Phase Preclinical
Structure Type MOL
InChI Key NVAVLMLMXNARGB-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
1.68
ALogP
7
HBA
5
HBD
139.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O6S
MW 463.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

EC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 270.0 nM 6.57 In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the h... 11311069

Literature References

PubMed DOI Target Context # Activities
11311069 10.1021/jm000544b Beta-3 adrenergic receptor 1
11311069 10.1021/jm000544b Beta-2 adrenergic receptor 1
11311069 10.1021/jm000544b Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine