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Compound Detail

CHEMBL4470694

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COc1cc(CCNC[C@@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470694
Phase Preclinical
Structure Type MOL
InChI Key ZIKVQVRMNFIOLA-JOCHJYFZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.69
ALogP
7
HBA
4
HBD
100.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO6
MW 467.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.06

Activity Summary

Ki 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.92 6.92 120.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 120.0 nM 6.92 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-1 adrenergic receptor Ki = 310.0 nM 6.51 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379

Literature References

PubMed DOI Target Context # Activities
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 1
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine