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Compound Detail

CHEMBL1940828

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OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(-c4ccccc4)cc3)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940828
Phase Preclinical
Structure Type MOL
InChI Key CUWIHKLURYNEQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
4.56
ALogP
6
HBA
6
HBD
105.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34N2O4
MW 498.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.06

Activity Summary

EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 39.81 nM 7.4 Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cell... 22178551

Literature References

PubMed DOI Target Context # Activities
22178551 10.1016/j.bmcl.2011.11.072 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine