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Compound Detail

CHEMBL2207643

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COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207643
Phase Preclinical
Structure Type MOL
InChI Key MNVDCQLMHFFYCU-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.12
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O
MW 332.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.08

Activity Summary

Ki 12 meas. best 9.4
EC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.4 9.4 0.4 2
Unchecked
CHEMBL612545
 EC50 8.92 8.92 1.2 1
D(4) dopamine receptor
CHEMBL219
 EC50 8.43 8.43 3.7 1
Unchecked
CHEMBL612545
 Ki 7.7 7.46 20.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.62 7.5267 24.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.09 7.085 82.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 7.04 7.04 92.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.4 nM 9.4 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
D(4) dopamine receptor Ki = 0.4 nM 9.4 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO cells ass... 33422983
Unchecked EC50 = 1.2 nM 8.92 Partial agonist activity at human dopamine D4.2 receptor expressed in CHO10001 c... 23099096
D(4) dopamine receptor EC50 = 3.7 nM 8.43 Agonist activity at human D4R assessed as [35S] GTPgammaS binding 33422983
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(2) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
D(2) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(2) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells ass... 33422983
Unchecked Ki = 39.0 nM 7.41 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
Unchecked Ki = 54.0 nM 7.27 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
D(3) dopamine receptor Ki = 82.0 nM 7.09 Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells ass... 33422983
D(3) dopamine receptor Ki = 83.0 nM 7.08 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
5-hydroxytryptamine receptor 2A Ki = 92.0 nM 7.04 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 500.0 nM 6.3 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096

Literature References

PubMed DOI Target Context # Activities
23099096 10.1016/j.bmcl.2012.09.064 Unchecked 5
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 3
23099096 10.1016/j.bmcl.2012.09.064 D(2) dopamine receptor 2
23099096 10.1016/j.bmcl.2012.09.064 Histamine H4 receptor 1
23099096 10.1016/j.bmcl.2012.09.064 Histamine H3 receptor 1
23099096 10.1016/j.bmcl.2012.09.064 Histamine H2 receptor 1
23099096 10.1016/j.bmcl.2012.09.064 Histamine H1 receptor 1
23099096 10.1016/j.bmcl.2012.09.064 5-hydroxytryptamine receptor 2A 1
23099096 10.1016/j.bmcl.2012.09.064 D(4) dopamine receptor 1
23099096 10.1016/j.bmcl.2012.09.064 D(3) dopamine receptor 1
23099096 10.1016/j.bmcl.2012.09.064 D(1A) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine