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Compound Detail

CHEMBL2207638

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COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207638
Phase Preclinical
Structure Type MOL
InChI Key IOFOPIMDJBEBFZ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.11
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O
MW 429.61
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

Ki 11 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.72 8.72 1.9 1
Unchecked
CHEMBL612545
 Ki 7.5 7.18 32.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.36 37.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.89 5.89 1300.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.39 5.39 4100.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.38 5.38 4200.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(2) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
D(2) dopamine receptor Ki = 51.0 nM 7.29 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
Unchecked Ki = 65.0 nM 7.19 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
Unchecked Ki = 140.0 nM 6.85 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
D(3) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
5-hydroxytryptamine receptor 2A Ki = 1300.0 nM 5.89 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 4100.0 nM 5.39 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096
Histamine H2 receptor Ki = 4200.0 nM 5.38 Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect... 23099096
Histamine H1 receptor Ki = 5500.0 nM 5.26 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in ins... 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