Compound Detail
CHEMBL3233179
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CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)n3)C2=O)[C@H](CS(C)(=O)=O)C1
Basic Information
| ChEMBL ID | CHEMBL3233179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGQCJJJQUHXYRL-NBMJBFSESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
2.35
ALogP
6
HBA
1
HBD
99.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 2.2 | nM | 8.66 | 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 | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24613378 | 10.1016/j.bmcl.2014.02.013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine