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Compound Detail

CHEMBL3797205

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COc1cc(CCNC[C@@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3797205
Phase Preclinical
Structure Type MOL
InChI Key VAGMAHDJGBPZIB-HSZRJFAPSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.61
ALogP
7
HBA
4
HBD
109.3
PSA (Ų)
0.23
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 C28H32N2O6
MW 492.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.10

Activity Summary

Ki 9 meas. best 7.89
EC50 4 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.14 6.6 7.3 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.02 6.765 96.0 2
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.75 6.75 180.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.4 6.4 400.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.24 6.12 580.0 2
Unchecked
CHEMBL612545
 Ki 5.96 5.81 1100.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.55 5.55 2800.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 7.3 nM 8.14 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
Beta-2 adrenergic receptor Ki = 13.0 nM 7.89 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 96.0 nM 7.02 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 180.0 nM 6.75 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
D(2) dopamine receptor Ki = 310.0 nM 6.51 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(3) dopamine receptor Ki = 400.0 nM 6.4 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor EC50 = 580.0 nM 6.24 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
Beta-2 adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
Unchecked Ki = 2200.0 nM 5.66 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
D(1A) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
D(4) dopamine receptor Ki = 5400.0 nM 5.27 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
D(2) dopamine receptor EC50 = 8800.0 nM 5.06 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 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