Compound Detail
CHEMBL1290637
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CCCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1290637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQAGKRMXWWHHJT-QUKDMSEQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
4.76
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.74 | 8.64 | 1.8 | 2 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 8.72 | 7.76 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemota... | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 1.9 | nM | 8.72 | Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 2.9 | nM | 8.54 | Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter | 21036044 |
| C-C chemokine receptor type 2 | IC50 | = | 158.0 | nM | 6.8 | Antagonist activity at mouse CCR2 assessed as inhibition of MCP1 induced chemota... | 21036044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21036044 | 10.1016/j.bmcl.2010.10.020 | C-C chemokine receptor type 2 | 4 |
Data from ChEMBL 36 via Core Engine