Compound Detail
CHEMBL398001
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CCCCCCC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C1
Basic Information
| ChEMBL ID | CHEMBL398001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZTOZWZKJLRLIC-DQGLUBORSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
9.16
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.64 | 6.64 | 231.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 231.0 | nM | 6.64 | Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells | 17482462 |
| C-C chemokine receptor type 2 | IC50 | = | 279.0 | nM | 6.55 | Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells | 17482462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482462 | 10.1016/j.bmcl.2007.04.053 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine