Compound Detail
CHEMBL518571
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CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL518571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTSUKARJPJAFRM-UEHGGBRMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
3.30
ALogP
8
HBA
2
HBD
117.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Eosinophil CHEMBL614636 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.12 | nM | 9.92 | Binding affinity to CCR3 receptor | 19010676 |
| Eosinophil | IC50 | = | 2.4 | nM | 8.62 | Induction of shape change in human eosinophils by flow cytometry | 19010676 |
| Cytochrome P450 2D6 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of CYP2D6 | 19010676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19010676 | 10.1016/j.bmcl.2008.11.002 | C-C chemokine receptor type 3 | 1 |
| 19010676 | 10.1016/j.bmcl.2008.11.002 | Eosinophil | 1 |
| 19010676 | 10.1016/j.bmcl.2008.11.002 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine