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Compound Detail

CHEMBL3799593

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

Basic Information

ChEMBL ID CHEMBL3799593
Phase Preclinical
Structure Type MOL
InChI Key AFWAVLNIGSUCHI-OAHLLOKOSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
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

Ki 9 meas. best 7.72
EC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.72 6.92 19.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 6.58 200.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.62 6.62 240.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.37 6.37 430.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.21 6.21 610.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.07 6.07 850.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.85 5.755 1400.0 2
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 240.0 nM 6.62 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 350.0 nM 6.46 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(1A) dopamine receptor Ki = 430.0 nM 6.37 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
D(3) dopamine receptor Ki = 610.0 nM 6.21 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
Unchecked Ki = 760.0 nM 6.12 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
Beta-2 adrenergic receptor Ki = 850.0 nM 6.07 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor EC50 = 1400.0 nM 5.85 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Beta-1 adrenergic receptor Ki = 1500.0 nM 5.82 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-2 adrenergic receptor EC50 = 2200.0 nM 5.66 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867

Literature References

PubMed DOI Target Context # Activities
27132867 10.1016/j.bmc.2016.04.028 D(2) dopamine receptor 6
27132867 10.1016/j.bmc.2016.04.028 Beta-2 adrenergic 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