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Compound Detail

CHEMBL1940817

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CC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940817
Phase Preclinical
Structure Type MOL
InChI Key WSHMMRCFZPIAPW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.67
ALogP
6
HBA
6
HBD
105.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O4
MW 450.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

EC50 1 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.5 9.5 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.3162 nM 9.5 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