Compound Detail
CHEMBL212306
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL212306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMOJBBXFYCGPAL-QFIPXVFZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
5.55
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.4 | 6.4 | 398.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 400.0 | nM | 6.4 | Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 400.0 | nM | 6.4 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 398.11 | nM | 6.4 | Antagonist activity at human CCR2b receptor | 18258426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine