Compound Detail
CHEMBL207867
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Basic Information
| ChEMBL ID | CHEMBL207867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJSYAMNHDJSTMY-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
251.4
MW (Da)
3.88
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.87
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.87 | 6.87 | 135.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.64 | 6.64 | 227.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.76 | 5.76 | 1750.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 135.0 | nM | 6.87 | Inhibition of human NET | 23084899 |
| Sodium-dependent dopamine transporter | Ki | = | 227.0 | nM | 6.64 | Inhibition of DAT | 23084899 |
| Sodium-dependent serotonin transporter | Ki | = | 1750.0 | nM | 5.76 | Inhibition of SERT | 23084899 |
| A2780 | IC50 | = | 7300.0 | nM | 5.14 | Antiproliferative activity against human A2780 cells | 16458511 |
| Kinesin-like protein KIF11 | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of Eg5 by ATPase assay | 16458511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16458511 | 10.1016/j.bmcl.2006.01.056 | Kinesin-like protein KIF11 | 1 |
| 16458511 | 10.1016/j.bmcl.2006.01.056 | A2780 | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent serotonin transporter | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent dopamine transporter | 1 |
| 23084899 | 10.1016/j.bmcl.2012.09.050 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine