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

CHEMBL2207637

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(CN(C)C)c3cccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207637
Phase Preclinical
Structure Type MOL
InChI Key HRHSURDPAJFNRA-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.18
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O
MW 389.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

Ki 11 meas. best 8.82
EC50 1 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.39 9.39 0.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 Ki 7.64 7.36 23.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.765 140.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.41 6.41 390.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.75 5.75 1800.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.58 5.58 2600.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.5 5.5 3200.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.41 nM 9.39 Partial agonist activity at human dopamine D4.2 receptor expressed in CHO10001 c... 23099096
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23099096
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]RX821002 from adrenergic alpha-2 receptor in porcine cerebra... 23099096
Unchecked Ki = 33.0 nM 7.48 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in porcine cerebra... 23099096
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 23099096
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23099096
D(2) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23099096
D(3) dopamine receptor Ki = 390.0 nM 6.41 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23099096
5-hydroxytryptamine receptor 2A Ki = 1800.0 nM 5.75 Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex ho... 23099096
Histamine H1 receptor Ki = 2600.0 nM 5.58 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in ins... 23099096
Histamine H2 receptor Ki = 3200.0 nM 5.5 Displacement of [3H]URDE257 from human histamine H2 receptor expressed in insect... 23099096
D(1A) dopamine receptor Ki = 4500.0 nM 5.35 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membr... 23099096

Literature References

PubMed DOI Target Context # Activities
23099096 10.1016/j.bmcl.2012.09.064 Rattus norvegicus 6
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