Compound Detail
CHEMBL271828
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NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL271828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZVLCXRPEZHWGK-LOSJGSFVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
651.7
MW (Da)
3.46
ALogP
6
HBA
5
HBD
176.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.3 | 8.5933 | 0.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.5 | nM | 9.3 | Antagonist activity at human CCR2 in PBMCs assessed as inhibition of chemotaxis | 18232650 |
| C-C chemokine receptor type 2 | IC50 | = | 3.7 | nM | 8.43 | Antagonist activity at human CCR2 in PBMCs assessed as inhibition of MCP1-induce... | 18232650 |
| C-C chemokine receptor type 2 | IC50 | = | 9.0 | nM | 8.05 | Displacement of radiolabeled MCP1 from human CCR2 in PBMCs | 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