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Compound Detail

CHEMBL4593181

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

Basic Information

ChEMBL ID CHEMBL4593181
Phase Preclinical
Structure Type MOL
InChI Key ZIKVQVRMNFIOLA-QFIPXVFZSA-N
3
Targets
8
Activities
2
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

EC50 6 meas. best 5.7
Ki 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.19 8.19 6.5 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.14 8.14 7.2 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.7 5.3 1995.3 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 5.6 5.325 2511.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 6.5 nM 8.19 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
Beta-2 adrenergic receptor Ki = 7.2 nM 8.14 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-2 adrenergic receptor EC50 = 1995.26 nM 5.7 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 2511.89 nM 5.6 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 2511.89 nM 5.6 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 7943.28 nM 5.1 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 12589.25 nM 4.9 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379

Literature References

PubMed DOI Target Context # Activities
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 9
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 7

Data from ChEMBL 36 via Core Engine