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Compound Detail

CHEMBL76099

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CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76099
Phase Preclinical
Structure Type MOL
InChI Key XFFVNHMBLAXNOK-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.48
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.94
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 C20H24N2O
MW 308.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.99 6.8867 103.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.36 6.2367 440.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 103.0 nM 6.99 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2C Ki = 110.0 nM 6.96 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2C Ki = 196.0 nM 6.71 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 440.0 nM 6.36 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 458.0 nM 6.34 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 980.0 nM 6.01 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