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

CHEMBL3409039

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
O=C([C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409039
Phase Preclinical
Structure Type MOL
InChI Key CWYCYSJSUHLIBI-LJAQVGFWSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
4.65
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N4O2
MW 502.70
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.05

Activity Summary

Ki 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.3 7.68 5.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.46 7.46 35.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.42 6.42 376.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.77 5.77 1684.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 5.0 nM 8.3 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... 25555143
5-hydroxytryptamine receptor 7 Ki = 20.0 nM 7.7 Agonist activity at human 5HT7 receptor expressed in HEK293 cells assessed as cA... 25555143
5-hydroxytryptamine receptor 1A Ki = 35.0 nM 7.46 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... 25555143
5-hydroxytryptamine receptor 7 Ki = 91.0 nM 7.04 Antagonist activity at human 5HT7 receptor expressed in HEK293 cells assessed as... 25555143
5-hydroxytryptamine receptor 6 Ki = 376.0 nM 6.42 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 25555143
5-hydroxytryptamine receptor 2A Ki = 1684.0 nM 5.77 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 25555143

Literature References

PubMed DOI Target Context # Activities
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 1A 3
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 7 3
25555143 10.1016/j.ejmech.2014.12.041 Unchecked 2
25555143 10.1016/j.ejmech.2014.12.041 Mus musculus 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 6 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine