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

CHEMBL3409037

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
CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409037
Phase Preclinical
Structure Type MOL
InChI Key AIYQDXGDHMXECI-NDEPHWFRSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
4.89
ALogP
4
HBA
0
HBD
47.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H48N4O2
MW 496.74
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -1.10

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.0 7.84 1.0 3
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.11 7.11 77.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.22 6.22 603.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.67 5.67 2148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... 25555143
5-hydroxytryptamine receptor 1A Ki = 30.0 nM 7.52 Agonist activity at human 5HT1A receptor expressed in HEK293 cells assessed as c... 25555143
5-hydroxytryptamine receptor 7 Ki = 77.0 nM 7.11 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... 25555143
5-hydroxytryptamine receptor 1A Ki = 100.0 nM 7.0 Antagonist activity at human 5HT1A receptor expressed in HEK293 cells assessed a... 25555143
5-hydroxytryptamine receptor 6 Ki = 603.0 nM 6.22 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 25555143
5-hydroxytryptamine receptor 2A Ki = 2148.0 nM 5.67 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