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Compound Detail

CHEMBL469685

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CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469685
Phase Preclinical
Structure Type MOL
InChI Key FBNLQTLDGXMFSU-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.29
ALogP
5
HBA
4
HBD
104.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O4
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

EC50 1 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.09 8.09 8.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 8.1 nM 8.09 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 18553954

Literature References

PubMed DOI Target Context # Activities
18553954 10.1021/jm8000345 Beta-3 adrenergic receptor 2
18553954 10.1021/jm8000345 Unchecked 2
18553954 10.1021/jm8000345 Beta-1 adrenergic receptor 1
18553954 10.1021/jm8000345 Beta-2 adrenergic receptor 1
18553954 10.1021/jm8000345 Canis familiaris 1

Data from ChEMBL 36 via Core Engine