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Compound Detail

CHEMBL269816

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CCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269816
Phase Preclinical
Structure Type MOL
InChI Key OFUJDCGBKGKNKP-VWLOTQADSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.33
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO5
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

EC50 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.37 8.37 4.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 4.3 nM 8.37 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 Unchecked 2
18307290 10.1021/jm701324c Beta-1 adrenergic receptor 1
18307290 10.1021/jm701324c Beta-2 adrenergic receptor 1
18307290 10.1021/jm701324c Canis familiaris 1
18307290 10.1021/jm701324c ADMET 1

Data from ChEMBL 36 via Core Engine