Compound Detail
CHEMBL465291
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CC(=O)c1sc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Basic Information
| ChEMBL ID | CHEMBL465291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAGLIRVCRPDDPG-SFGGNAAOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.08
ALogP
7
HBA
2
HBD
103.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 1.1 | nM | 8.96 | Binding affinity to CCR3 receptor | 19010676 |
| Cytochrome P450 2D6 | IC50 | = | 21000.0 | nM | 4.68 | 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