Compound Detail
CHEMBL384649
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CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
Basic Information
| ChEMBL ID | CHEMBL384649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOCOFADTVIPCCY-CUNXSJBXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.39
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.65
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.65 | 6.65 | 224.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.68 | 5.68 | 2082.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.03 | 5.03 | 9261.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 5.8 | nM | 8.24 | Binding affinity to CCR3 | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 224.0 | nM | 6.65 | Inhibition of 5HTT | 16931001 |
| Sodium-dependent dopamine transporter | Ki | = | 2082.0 | nM | 5.68 | Inhibition of DAT | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 9261.0 | nM | 5.03 | Inhibition of NET | 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