Compound Detail
CHEMBL5413158
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Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5413158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSNHKUDZZFZSJB-XDZVQPMWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
5.95
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.47
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 0.75 | nM | 9.12 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 36944281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36944281 | 10.1016/j.ejmech.2023.115294 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine