Compound Detail
CHEMBL464902
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CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL464902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHPFRSVVYGFARI-IEXUWNMDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
2.91
ALogP
8
HBA
2
HBD
117.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.23 | nM | 9.64 | Binding affinity to CCR3 receptor | 19010676 |
| Cytochrome P450 2D6 | IC50 | = | 4300.0 | nM | 5.37 | 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 | Cytochrome P450 2D6 | 1 |
| 19010676 | 10.1016/j.bmcl.2008.11.002 | Eosinophil | 1 |
Data from ChEMBL 36 via Core Engine