Compound Detail
CHEMBL272168
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CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL272168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFDWFYUVSMRVIT-VQTJNVASSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
4.01
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.19 | 6.5933 | 64.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 64.0 | nM | 7.19 | Displacement of radiolabeled MCP1 from human CCR2 in PBMCs | 18232650 |
| C-C chemokine receptor type 2 | IC50 | = | 215.0 | nM | 6.67 | Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induce... | 18232650 |
| C-C chemokine receptor type 2 | IC50 | = | 1200.0 | nM | 5.92 | Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis | 18232650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18232650 | 10.1021/jm701488f | C-C chemokine receptor type 2 | 3 |
| 18232650 | 10.1021/jm701488f | C-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine