Compound Detail
CHEMBL215020
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C[C@H]1CN(CC[C@H](CC2CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL215020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STSDXEDJWCUXPS-LASKTHCNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
7.45
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.52 | 8.0567 | 3.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 3.0 | nM | 8.52 | Activity at CCR2b by calcium flux based FLIPR assay in CHO cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 9.0 | nM | 8.05 | Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 25.0 | nM | 7.6 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16870431 | 10.1016/j.bmcl.2006.07.011 | C-C chemokine receptor type 2 | 3 |
Data from ChEMBL 36 via Core Engine