Compound Detail
CHEMBL439062
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O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2-c2ccc3ccccc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL439062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJXPIAWTWLDZLQ-HHHXNRCGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
5.65
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.13 | 6.625 | 74.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 74.0 | nM | 7.13 | Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-i... | 18313297 |
| C-C chemokine receptor type 2 | IC50 | = | 759.0 | nM | 6.12 | Displacement of [125I]MCP1 from human CCR2b in THP1 cells | 18313297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313297 | 10.1016/j.bmcl.2008.02.015 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine