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

CHEMBL3261686

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(C)CCC(Oc1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261686
Phase Preclinical
Structure Type MOL
InChI Key ZBOLBANDASCDQQ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.89
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.36
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 C27H30N4O2
MW 442.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

Ki 5 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.05 8.05 9.0 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.8 7.8 15.9 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.62 6.62 239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 9.0 nM 8.05 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... 24717153
Sodium-dependent serotonin transporter Ki = 9.0 nM 8.05 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... 26748694
5-hydroxytryptamine receptor 2C Ki = 15.9 nM 7.8 Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choro... 24717153
5-hydroxytryptamine receptor 2C Ki = 15.9 nM 7.8 Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... 26748694
5-hydroxytryptamine receptor 2A Ki = 239.0 nM 6.62 Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes... 26748694

Literature References

PubMed DOI Target Context # Activities
26748694 10.1016/j.bmcl.2015.12.071 ADMET 3
24717153 10.1016/j.bmcl.2014.03.043 Caco-2 2
24717153 10.1016/j.bmcl.2014.03.043 Sodium-dependent serotonin transporter 1
24717153 10.1016/j.bmcl.2014.03.043 5-hydroxytryptamine receptor 2C 1
24717153 10.1016/j.bmcl.2014.03.043 Liver microsome 1
24717153 10.1016/j.bmcl.2014.03.043 Liver 1
26748694 10.1016/j.bmcl.2015.12.071 5-hydroxytryptamine receptor 2C 1
26748694 10.1016/j.bmcl.2015.12.071 Sodium-dependent serotonin transporter 1
26748694 10.1016/j.bmcl.2015.12.071 5-hydroxytryptamine receptor 2A 1
26748694 10.1016/j.bmcl.2015.12.071 Liver microsome 1

Data from ChEMBL 36 via Core Engine