Compound Detail
CHEMBL217987
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CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1
Basic Information
| ChEMBL ID | CHEMBL217987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKHFLVYZXJYWKW-RDPSFJRHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
4.74
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.5 | nM | 9.3 | Binding affinity to CCR3 | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 3.5 | nM | 8.46 | Inhibition of 5HTT | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 95.0 | nM | 7.02 | Inhibition of NET | 16931001 |
| Sodium-dependent dopamine transporter | Ki | = | 119.0 | nM | 6.92 | 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