Compound Detail
CHEMBL220713
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CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(C(C)=O)c1
Basic Information
| ChEMBL ID | CHEMBL220713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCYYAUWOLSKMPO-CUNXSJBXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.43
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.31
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.5 | 6.5 | 317.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.19 | 6.19 | 651.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 2.3 | nM | 8.64 | Binding affinity to CCR3 | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 49.0 | nM | 7.31 | Inhibition of 5HTT | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 317.0 | nM | 6.5 | Inhibition of NET | 16931001 |
| Sodium-dependent dopamine transporter | Ki | = | 651.0 | nM | 6.19 | Inhibition of DAT | 16931001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931001 | 10.1016/j.bmcl.2006.08.012 | C-C chemokine receptor type 3 | 1 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent serotonin transporter | 1 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent dopamine transporter | 1 |
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine