Compound Detail
CHEMBL386073
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CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
Basic Information
| ChEMBL ID | CHEMBL386073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNOWQHZNUGOGEV-FIPFOOKPSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.87
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.8
IC50 2 meas. best 9.15
EC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Eosinophil CHEMBL614636 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Eosinophil CHEMBL614636 | EC50 | 8.33 | 8.33 | 4.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.78 | 6.78 | 166.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.7 | nM | 9.15 | Binding affinity to CCR3 | 16931001 |
| Eosinophil | IC50 | = | 1.2 | nM | 8.92 | Inhibition of eotaxin-induced calcium mobilization in eosinophil | 16931001 |
| Eosinophil | EC50 | = | 4.7 | nM | 8.33 | Inhibition of eotaxin-induced human eosinophil chemotaxis | 16931001 |
| Sodium-dependent dopamine transporter | Ki | = | 157.0 | nM | 6.8 | Inhibition of DAT | 16931001 |
| Sodium-dependent serotonin transporter | Ki | = | 166.0 | nM | 6.78 | Inhibition of 5HTT | 16931001 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1480.0 | nM | 5.83 | Inhibition of NET | 16931001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931001 | 10.1016/j.bmcl.2006.08.012 | Eosinophil | 2 |
| 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