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Compound Detail

CHEMBL523817

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O=C(O)c1cccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523817
Phase Preclinical
Structure Type MOL
InChI Key KIIFBGJNZWAPBC-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.70
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.44
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 C23H22ClNO4
MW 411.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.67

Activity Summary

EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 14.0 nM 7.85 Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cell... 18752946

Literature References

PubMed DOI Target Context # Activities
18752946 10.1016/j.bmcl.2008.08.009 Beta-3 adrenergic receptor 1
18752946 10.1016/j.bmcl.2008.08.009 Beta-1 adrenergic receptor 1
18752946 10.1016/j.bmcl.2008.08.009 Unchecked 1

Data from ChEMBL 36 via Core Engine