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

CHEMBL459350

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
CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459350
Phase Preclinical
Structure Type MOL
InChI Key TZZKWSLLNPOOCC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

494.7
MW (Da)
6.99
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42N2O
MW 494.72
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.77

Activity Summary

Ki 7 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 9.6 9.55 0.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.17 7.17 67.0 1
Histamine H1 receptor
CHEMBL231
 Ki 7.1 7.1 79.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.0 7.0 101.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 6.56 6.56 273.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.52 6.52 305.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.25 nM 9.6 Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in... 19091563
Histamine H3 receptor Ki = 0.3162 nM 9.5 Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in... 20138762
D(3) dopamine receptor Ki = 67.0 nM 7.17 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 19091563
Histamine H1 receptor Ki = 79.0 nM 7.1 Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... 19091563
D(2) dopamine receptor Ki = 101.0 nM 7.0 Displacement of [3H]spiperone from human dopamine D2 receptor expressed in CHO c... 19091563
D(1B) dopamine receptor Ki = 273.0 nM 6.56 Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK ce... 19091563
D(1A) dopamine receptor Ki = 305.0 nM 6.52 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK ce... 19091563

Literature References

PubMed DOI Target Context # Activities
19091563 10.1016/j.bmcl.2008.09.012 Histamine H3 receptor 1
19091563 10.1016/j.bmcl.2008.09.012 Histamine H1 receptor 1
19091563 10.1016/j.bmcl.2008.09.012 D(1A) dopamine receptor 1
19091563 10.1016/j.bmcl.2008.09.012 D(1B) dopamine receptor 1
19091563 10.1016/j.bmcl.2008.09.012 D(2) dopamine receptor 1
19091563 10.1016/j.bmcl.2008.09.012 D(3) dopamine receptor 1
19091563 10.1016/j.bmcl.2008.09.012 Mus musculus 1
20138762 10.1016/j.bmcl.2010.01.089 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine