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Compound Detail

CHEMBL3261695

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COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261695
Phase Preclinical
Structure Type MOL
InChI Key GYHKHLIPGJBUBR-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
6.06
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClN3O3
MW 453.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

Ki 5 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.95 7.95 11.2 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.39 7.39 41.1 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.63 6.63 233.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 11.2 nM 7.95 Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choro... 24717153
5-hydroxytryptamine receptor 2C Ki = 11.2 nM 7.95 Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain mem... 26748694
Sodium-dependent serotonin transporter Ki = 41.1 nM 7.39 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... 24717153
Sodium-dependent serotonin transporter Ki = 41.1 nM 7.39 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membr... 26748694
5-hydroxytryptamine receptor 2A Ki = 233.0 nM 6.63 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
26748694 10.1016/j.bmcl.2015.12.071 5-hydroxytryptamine receptor 2A 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 Mus musculus 1
26748694 10.1016/j.bmcl.2015.12.071 5-hydroxytryptamine receptor 2B 1
26748694 10.1016/j.bmcl.2015.12.071 Liver microsome 1

Data from ChEMBL 36 via Core Engine