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Compound Detail

CHEMBL3800341

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COc1cc(CCNCCc2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800341
Phase Preclinical
Structure Type MOL
InChI Key XFQRGEPJIICUBL-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.12
ALogP
6
HBA
3
HBD
89.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O5
MW 476.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.09

Activity Summary

Ki 9 meas. best 8.55
EC50 2 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.59 7.275 2.6 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.55 8.55 2.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.46 8.46 3.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.92 7.845 12.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.26 7.26 55.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 7.1 7.1 79.0 1
Unchecked
CHEMBL612545
 Ki 6.92 6.745 120.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 2.6 nM 8.59 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
Beta-2 adrenergic receptor Ki = 2.8 nM 8.55 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
D(3) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 55.0 nM 7.26 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 79.0 nM 7.1 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
Unchecked Ki = 270.0 nM 6.57 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
D(1A) dopamine receptor Ki = 960.0 nM 6.02 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
D(2) dopamine receptor EC50 = 1100.0 nM 5.96 Agonist activity at ARMS2-PK-tagged D2S receptor (unknown origin) transfected in... 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 3
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