Compound Detail
CHEMBL215654
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL215654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUGHKPPZWXWECG-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
6.82
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.42 | 7.15 | 38.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 38.0 | nM | 7.42 | Displacement of [125I]MCP-1 from human CCR2b expressed in human monocyte cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 69.0 | nM | 7.16 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 98.0 | nM | 7.01 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 97.72 | nM | 7.01 | Antagonist activity at human CCR2b receptor | 18258426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16870431 | 10.1016/j.bmcl.2006.07.011 | C-C chemokine receptor type 2 | 2 |
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine