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Compound Detail

CHEMBL1940818

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CN(CC(O)c1ccccc1)c1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940818
Phase Preclinical
Structure Type MOL
InChI Key JHGYOHODXBDVBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
2.92
ALogP
6
HBA
5
HBD
96.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O4
MW 436.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 1.995 nM 8.7 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