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Compound Detail

CHEMBL2207635

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

Basic Information

ChEMBL ID CHEMBL2207635
Phase Preclinical
Structure Type MOL
InChI Key NUTCIQIPIDPFOT-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.61
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O2
MW 362.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

Ki 10 meas. best 9.15
EC50 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 EC50 9.03 9.03 0.9 1
Unchecked
CHEMBL612545
 Ki 7.36 7.1733 44.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.17 6.995 68.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.24 6.24 580.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.07 6.07 860.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.0 6.0 990.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.71 nM 9.15 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
Unchecked EC50 = 0.94 nM 9.03 Partial agonist activity at human dopamine D4.2 receptor expressed in CHO10001 c... 23099096
Unchecked Ki = 44.0 nM 7.36 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
Unchecked Ki = 57.0 nM 7.24 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(2) dopamine receptor Ki = 68.0 nM 7.17 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
D(2) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(3) dopamine receptor Ki = 580.0 nM 6.24 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
D(1A) dopamine receptor Ki = 860.0 nM 6.07 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096
5-hydroxytryptamine receptor 2A Ki = 990.0 nM 6.0 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
Histamine H1 receptor Ki = 1400.0 nM 5.85 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