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Compound Detail

CHEMBL4647449

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Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cccc(C(F)(F)F)c2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647449
Phase Preclinical
Structure Type MOL
InChI Key UERQWAIKWCTINI-UHFFFAOYSA-N
Parent Compound CHEMBL4650846
Active Moiety CHEMBL4650846
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.00
ALogP
5
HBA
4
HBD
90.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClF3N2O4
MW 446.85
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.36

Activity Summary

EC50 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.87 8.87 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 1.349 nM 8.87 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 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine