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Compound Detail

CHEMBL2207633

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COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207633
Phase Preclinical
Structure Type MOL
InChI Key KMVWYPYWHLOVLW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
5.52
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N2O
MW 432.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

Ki 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.8 7.8 16.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 7.18 65.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 Ki 6.43 6.27 370.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.0 6.0 1000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
D(2) dopamine receptor Ki = 65.0 nM 7.19 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(2) dopamine receptor Ki = 67.0 nM 7.17 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
D(3) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
Unchecked Ki = 370.0 nM 6.43 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
Unchecked Ki = 770.0 nM 6.11 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 1300.0 nM 5.89 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 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

Data from ChEMBL 36 via Core Engine