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Compound Detail

CHEMBL4635163

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COc1ccccc1CCC(C)(C)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635163
Phase Preclinical
Structure Type MOL
InChI Key TYLKWSHZYCHATG-FERBBOLQSA-N
Parent Compound CHEMBL4650951
Active Moiety CHEMBL4650951
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
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 0.18

Activity Summary

EC50 2 meas. best 10.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 10.62 10.62 0.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.02399 nM 10.62 Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cel... 31753798
Beta-1 adrenergic receptor EC50 = 1.413 nM 8.85 Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cel... 31753798

Literature References

PubMed DOI Target Context # Activities
31753798 10.1016/j.bmc.2019.115178 Unchecked 5
31753798 10.1016/j.bmc.2019.115178 Beta-2 adrenergic receptor 2
31753798 10.1016/j.bmc.2019.115178 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine