Compound Detail
CHEMBL1688241
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H]3c4ccc(C(F)(F)F)cc4C[C@H]3O)[C@@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL1688241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUVBUIGMINTUIE-FIMBPPNMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
3.77
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.65
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 211.0 | nM | 6.68 | Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes | 24900235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900235 | 10.1021/ml1001536 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine