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Compound Detail

CHEMBL2207642

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COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207642
Phase Preclinical
Structure Type MOL
InChI Key VDCBDIRJDJYCIZ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

541.1
MW (Da)
6.10
ALogP
5
HBA
0
HBD
22.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37ClN4O
MW 541.14
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -1.00

Activity Summary

Ki 11 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 7.57 6.5367 27.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.07 7.07 85.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.02 6.91 95.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 6.34 6.34 460.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.31 6.31 490.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.96 5.96 1100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 6.0 nM 8.22 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
Unchecked Ki = 27.0 nM 7.57 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(3) dopamine receptor Ki = 85.0 nM 7.07 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
D(2) dopamine receptor Ki = 95.0 nM 7.02 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(2) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
Histamine H2 receptor Ki = 460.0 nM 6.34 Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect... 23099096
Histamine H1 receptor Ki = 490.0 nM 6.31 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in ins... 23099096
Unchecked Ki = 760.0 nM 6.12 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096
Unchecked Ki = 1200.0 nM 5.92 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
5-hydroxytryptamine receptor 2A Ki = 1600.0 nM 5.8 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 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