Compound Detail
CHEMBL218997
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Basic Information
| ChEMBL ID | CHEMBL218997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFTNCZSASXDDKK-FPOVZHCZSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
4.07
ALogP
3
HBA
3
HBD
77.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.0
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.0 | 7.735 | 10.0 | 2 |
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 7.89 | 7.2467 | 13.0 | 3 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.46 | 7.365 | 35.0 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.43 | 7.385 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 10.0 | nM | 8.0 | Inhibition of DAT | 16931001 |
| C-C chemokine receptor type 3 | IC50 | = | 13.0 | nM | 7.89 | Binding affinity to CCR3 | 16931001 |
| C-C chemokine receptor type 3 | IC50 | = | 22.0 | nM | 7.66 | Binding affinity to CCR3 | 16931001 |
| Sodium-dependent dopamine transporter | Ki | = | 34.0 | nM | 7.47 | Inhibition of DAT | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 35.0 | nM | 7.46 | Inhibition of 5HTT | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 37.0 | nM | 7.43 | Inhibition of NET | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 46.0 | nM | 7.34 | Inhibition of NET | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 54.0 | nM | 7.27 | Inhibition of 5HTT | 16931001 |
| C-C chemokine receptor type 3 | IC50 | = | 644.0 | nM | 6.19 | Binding affinity to CCR3 | 16931001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931001 | 10.1016/j.bmcl.2006.08.012 | C-C chemokine receptor type 3 | 3 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent serotonin transporter | 2 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent dopamine transporter | 2 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent noradrenaline transporter | 2 |
Data from ChEMBL 36 via Core Engine