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Compound Detail

CHEMBL230487

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

Basic Information

ChEMBL ID CHEMBL230487
Phase Preclinical
Structure Type MOL
InChI Key BNWMNRFNCJDJEV-BCHFMIIMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.00
ALogP
5
HBA
5
HBD
101.8
PSA (Ų)
0.31
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 C27H32N2O4
MW 448.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.19

Activity Summary

EC50 1 meas. best 10.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.02 10.02 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.096 nM 10.02 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