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Compound Detail

CHEMBL4435895

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COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435895
Phase Preclinical
Structure Type MOL
InChI Key IZWFJOLNDDLZBU-ZDUSSCGKSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.51
ALogP
7
HBA
4
HBD
100.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO6
MW 349.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

EC50 8 meas. best 6.52
Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 7.92 7.92 12.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.68 7.68 21.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.52 6.384 300.0 5
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.2 5.7333 631.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Ki = 12.0 nM 7.92 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
Beta-2 adrenergic receptor Ki = 21.0 nM 7.68 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-1 adrenergic receptor EC50 = 300.0 nM 6.52 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 398.11 nM 6.4 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 630.96 nM 6.2 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 794.33 nM 6.1 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 794.33 nM 6.1 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 10
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 8

Data from ChEMBL 36 via Core Engine