Compound Detail
CHEMBL4240242
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CC(C)c1nnc(C(F)(F)F)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL4240242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OERDCIDBAUBFBJ-WOZUAGRISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
6.72
ALogP
6
HBA
1
HBD
63.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 4.7 | nM | 8.33 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 30234300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30234300 | 10.1021/acs.jmedchem.8b01077 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine