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Compound Detail

CHEMBL3797876

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COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797876
Phase Preclinical
Structure Type MOL
InChI Key AFWAVLNIGSUCHI-HNNXBMFYSA-N
8
Targets
22
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
1.81
ALogP
6
HBA
4
HBD
91.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO5
MW 319.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.08

Activity Summary

EC50 11 meas. best 7.4
Ki 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.4 7.2475 39.8 4
Unchecked
CHEMBL612545
 Ki 7.3 6.84 50.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.2 6.8617 63.1 6
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.01 7.01 97.0 2
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.8 6.8 160.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.77 6.77 170.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.52 6.52 300.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.37 6.28 430.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.05 6.05 890.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor EC50 = 39.81 nM 7.4 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Unchecked Ki = 50.0 nM 7.3 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
Beta-1 adrenergic receptor EC50 = 51.29 nM 7.29 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 63.1 nM 7.2 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 63.1 nM 7.2 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor EC50 = 79.43 nM 7.1 Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor Ki = 97.0 nM 7.01 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor Ki = 97.0 nM 7.01 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-2 adrenergic receptor EC50 = 100.0 nM 7.0 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-2 adrenergic receptor EC50 = 120.0 nM 6.92 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Beta-2 adrenergic receptor EC50 = 158.49 nM 6.8 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
Beta-1 adrenergic receptor Ki = 160.0 nM 6.8 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-1 adrenergic receptor Ki = 160.0 nM 6.8 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
D(2) dopamine receptor EC50 = 170.0 nM 6.77 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
Beta-2 adrenergic receptor EC50 = 210.0 nM 6.68 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
Beta-2 adrenergic receptor EC50 = 269.15 nM 6.57 Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK2... 31042379
D(4) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Unchecked Ki = 420.0 nM 6.38 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
D(2) dopamine receptor Ki = 430.0 nM 6.37 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 640.0 nM 6.19 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867

Literature References

PubMed DOI Target Context # Activities
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 9
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 9
27132867 10.1016/j.bmc.2016.04.028 Beta-2 adrenergic receptor 5
27132867 10.1016/j.bmc.2016.04.028 D(2) dopamine receptor 5
27132867 10.1016/j.bmc.2016.04.028 Unchecked 2
27132867 10.1016/j.bmc.2016.04.028 Beta-1 adrenergic receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(1A) dopamine receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(3) dopamine receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine