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Compound Detail

CHEMBL2079543

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C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079543
Phase Preclinical
Structure Type MOL
InChI Key YNCNZXJRRRALAJ-HXPMCKFVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
2.76
ALogP
5
HBA
4
HBD
99.0
PSA (Ų)
0.53
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 C19H22ClNO5
MW 379.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.27

Activity Summary

EC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.21 6.21 610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 616.6 nM 6.21 Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolate... 12502364
Beta-3 adrenergic receptor EC50 = 610.0 nM 6.21 Concentration required to effect a 50% relaxation of ferret detrusor basal tone 12502364

Literature References

PubMed DOI Target Context # Activities
12502364 10.1021/jm020177z Unchecked 3
12502364 10.1021/jm020177z Beta-1 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-2 adrenergic receptor 2
12502364 10.1021/jm020177z Beta-3 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine