Compound Detail
CHEMBL3233184
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CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3233184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPQJUCNKBPHRCP-FKVLARQCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
3.35
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.22 | 9.07 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity at CCR2 in human monocytes assessed as reduction of chemotax... | 24613378 |
| C-C chemokine receptor type 2 | IC50 | = | 1.2 | nM | 8.92 | Displacement of [125I]-labeled human MCP1 from CCR2 in human PBMC | 24613378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613378 | 10.1016/j.bmcl.2014.02.013 | C-C chemokine receptor type 2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Unchecked | 2 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Liver microsome | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine