Compound Detail
CHEMBL3219780
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Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL3219780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FURIEPCHQHZWDN-ILVMPNSOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
5.53
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| C-C chemokine receptor type 5 CHEMBL3217397 | Ki | 7.82 | 7.82 | 15.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 14.2 | nM | 7.85 | Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as in... | 23682308 |
| C-C chemokine receptor type 5 | Ki | = | 15.3 | nM | 7.82 | Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membran... | 23682308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23682308 | 10.1039/c3md00080j | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine