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Compound Detail

CHEMBL8334

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COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8334
Phase Preclinical
Structure Type MOL
InChI Key XKCYCNKOOGOHIQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.77
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NO2
MW 313.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

Ki 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.0 7.64 10.0 4
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 10.0 nM 8.0 Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]keta... 12852967
5-hydroxytryptamine receptor 2A Ki = 10.0 nM 8.0 Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells 18847250
5-hydroxytryptamine receptor 2A Ki = 30.0 nM 7.52 Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxy... 10956215
5-hydroxytryptamine receptor 2A Ki = 30.0 nM 7.52 Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanseri... 11563927
5-hydroxytryptamine receptor 2A Ki = 30.0 nM 7.52 Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell me... 28244748
5-hydroxytryptamine receptor 2C Ki = 50.0 nM 7.3 Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytry... 10956215

Literature References

PubMed DOI Target Context # Activities
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2A 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2C 1
10956215 10.1021/jm9906062 Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
12852967 10.1016/s0960-894x(03)00504-3 5-hydroxytryptamine receptor 2A 1
11563927 10.1021/jm0100739 5-hydroxytryptamine receptor 2A 1
18847250 10.1021/jm800771x 5-hydroxytryptamine receptor 2A 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine