Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2207636

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207636
Phase Preclinical
Structure Type MOL
InChI Key LQGNDHYNCHVOGU-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.99
ALogP
4
HBA
0
HBD
39.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O
MW 357.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

Ki 8 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.62 8.62 2.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.08 7.745 8.3 2
Unchecked
CHEMBL612545
 Ki 7.51 7.235 31.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.42 6.42 380.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.39 6.39 410.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.4 nM 8.62 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
D(2) dopamine receptor Ki = 8.3 nM 8.08 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
Unchecked Ki = 31.0 nM 7.51 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
D(2) dopamine receptor Ki = 39.0 nM 7.41 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
5-hydroxytryptamine receptor 2A Ki = 380.0 nM 6.42 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
D(1A) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096
D(3) dopamine receptor Ki = 530.0 nM 6.28 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 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