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Compound Detail

CHEMBL230486

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CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230486
Phase Preclinical
Structure Type MOL
InChI Key RJMSFLODFKHYEI-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.39
ALogP
5
HBA
5
HBD
101.8
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 C28H34N2O4
MW 462.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.16

Activity Summary

EC50 1 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.7 10.7 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.02 nM 10.7 Agonist activity at human recombinant beta-2 adrenoceptor expressed in CHO cells... 17498952

Literature References

PubMed DOI Target Context # Activities
17498952 10.1016/j.bmcl.2007.04.081 Beta-2 adrenergic receptor 1
17498952 10.1016/j.bmcl.2007.04.081 Adrenergic receptor beta; ADRB1 & ADRB2 1
17498952 10.1016/j.bmcl.2007.04.081 No relevant target 1

Data from ChEMBL 36 via Core Engine