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Compound Detail

CHEMBL2207641

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COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207641
Phase Preclinical
Structure Type MOL
InChI Key HVGNYVOUQOKFLU-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
5.45
ALogP
6
HBA
0
HBD
31.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H40N4O2
MW 536.72
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.61

Activity Summary

Ki 11 meas. best 9.1
EC50 1 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 EC50 9.01 9.01 1.0 1
Unchecked
CHEMBL612545
 Ki 8.08 7.3333 8.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.77 7.62 17.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.48 7.48 33.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 6.28 6.28 530.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.25 6.25 560.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.13 6.13 740.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.79 nM 9.1 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
Unchecked EC50 = 0.98 nM 9.01 Partial agonist activity at human dopamine D4.2 receptor expressed in CHO10001 c... 23099096
Unchecked Ki = 8.3 nM 8.08 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(2) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
D(2) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
Unchecked Ki = 100.0 nM 7.0 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
Histamine H2 receptor Ki = 530.0 nM 6.28 Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect... 23099096
5-hydroxytryptamine receptor 2A Ki = 560.0 nM 6.25 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 740.0 nM 6.13 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096
Histamine H1 receptor Ki = 1000.0 nM 6.0 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 5
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