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Compound Detail

CHEMBL4649233

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COc1ccc(CCC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649233
Phase Preclinical
Structure Type MOL
InChI Key OIDAYKYKCHRSFN-UHFFFAOYSA-N
Parent Compound CHEMBL4650858
Active Moiety CHEMBL4650858
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.77
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN2O5
MW 436.94
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.19

Activity Summary

EC50 1 meas. best 10.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.31 10.31 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.04898 nM 10.31 Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cel... 31753798

Literature References

PubMed DOI Target Context # Activities
31753798 10.1016/j.bmc.2019.115178 Unchecked 2
31753798 10.1016/j.bmc.2019.115178 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine