Compound Detail
CHEMBL378449
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O=C(CCCN1CCC2(C=Cc3ccccc32)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL378449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQLQJJXLQREOJT-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
6.18
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.24 | 6.24 | 570.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 570.0 | nM | 6.24 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 570.0 | nM | 6.24 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 575.44 | nM | 6.24 | 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