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Compound Detail

CHEMBL2096809

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C[C@@H]1CNC[C@@H]2Cc3ccccc3N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2096809
Phase Preclinical
Structure Type MOL
InChI Key NITMFLAGDPNBNV-KOLCDFICSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
1.41
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N2
MW 188.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.43

Activity Summary

Ki 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.89 7.775 13.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.26 7.235 55.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.8 6.74 160.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 13.0 nM 7.89 Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT ra... 15975787
5-hydroxytryptamine receptor 2C Ki = 22.0 nM 7.66 Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT ra... 15975787
5-hydroxytryptamine receptor 2A Ki = 55.0 nM 7.26 Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI r... 15975787
5-hydroxytryptamine receptor 2A Ki = 61.0 nM 7.21 Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI r... 15975787
5-hydroxytryptamine receptor 2B Ki = 160.0 nM 6.8 Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT ra... 15975787
5-hydroxytryptamine receptor 2B Ki = 210.0 nM 6.68 Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT ra... 15975787

Literature References

PubMed DOI Target Context # Activities
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2C 4
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2A 2
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2B 2

Data from ChEMBL 36 via Core Engine