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Compound Detail

CHEMBL408958

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O=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408958
Phase Preclinical
Structure Type MOL
InChI Key DWACOCWRGJMZMP-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
3.90
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.30
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 C25H24ClNO5
MW 453.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.72

Activity Summary

EC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 61.0 nM 7.21 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