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Compound Detail

CHEMBL312762

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CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312762
Phase Preclinical
Structure Type MOL
InChI Key MWDZHASMPATZME-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.9
MW (Da)
4.13
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN2O
MW 342.87
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.47

Activity Summary

Ki 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.5 7.1733 32.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.94 6.6833 116.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 32.0 nM 7.5 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2C Ki = 54.0 nM 7.27 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 116.0 nM 6.94 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2C Ki = 178.0 nM 6.75 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 218.0 nM 6.66 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 354.0 nM 6.45 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036

Literature References

PubMed DOI Target Context # Activities
12824036 10.1016/s0960-894x(03)00403-7 5-hydroxytryptamine receptor 2C 3
12824036 10.1016/s0960-894x(03)00403-7 5-hydroxytryptamine receptor 2A 3
12824036 10.1016/s0960-894x(03)00403-7 Serotonin 2 receptors; 5-HT2a & 5-HT2c 2

Data from ChEMBL 36 via Core Engine