Compound Detail
CHEMBL3577936
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COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3577936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZSUEZWETKBTTF-UHOSZYNNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.08
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.48 | 7.35 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at... | 25893046 |
| C-C chemokine receptor type 2 | IC50 | = | 60.0 | nM | 7.22 | Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-in... | 25893046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 2 | 2 |
| 25893046 | 10.1021/ml500505q | Liver microsome | 1 |
| 25893046 | 10.1021/ml500505q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25893046 | 10.1021/ml500505q | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine