Compound Detail
CHEMBL212423
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCC(c2ccccc2)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL212423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMSUBXAFZHGFIG-MHZLTWQESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
6.55
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.08 | 6.08 | 822.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 822.0 | nM | 6.08 | Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 822.0 | nM | 6.08 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 831.76 | nM | 6.08 | 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 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine