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Compound Detail

CHEMBL3797758

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COc1ccccc1OCCNCCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797758
Phase Preclinical
Structure Type MOL
InChI Key RNAXJKKVCJEZIO-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.32
ALogP
5
HBA
3
HBD
71.0
PSA (Ų)
0.52
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 C17H21NO4
MW 303.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.10

Activity Summary

Ki 9 meas. best 8.35
EC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.35 8.35 4.5 1
Unchecked
CHEMBL612545
 Ki 8.33 7.37 4.7 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.6 7.6 25.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.6 7.6 25.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.32 7.195 48.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.68 6.68 210.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.21 6.21 610.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.14 6.14 720.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 4.5 nM 8.35 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Unchecked Ki = 4.7 nM 8.33 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(2) dopamine receptor EC50 = 25.0 nM 7.6 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
D(3) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 48.0 nM 7.32 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 85.0 nM 7.07 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(1A) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
Unchecked Ki = 390.0 nM 6.41 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
Beta-2 adrenergic receptor Ki = 610.0 nM 6.21 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor EC50 = 720.0 nM 6.14 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Beta-1 adrenergic receptor Ki = 5000.0 nM 5.3 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867

Literature References

PubMed DOI Target Context # Activities
27132867 10.1016/j.bmc.2016.04.028 D(2) dopamine receptor 5
27132867 10.1016/j.bmc.2016.04.028 Beta-2 adrenergic receptor 4
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