Compound Detail
CHEMBL392814
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CCNc1cc(C(=O)NCC(=O)N[C@@H](CNCc2ccc(C)cc2C)C(=O)NC(C)(C)C)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL392814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSFQNRDBSSXAGS-QHCPKHFHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
3.67
ALogP
5
HBA
5
HBD
111.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.72 | 7.2267 | 19.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 19.0 | nM | 7.72 | Displacement of [125]MCP1 from CCR2 in human PBMCs | 17720492 |
| C-C chemokine receptor type 2 | IC50 | = | 58.0 | nM | 7.24 | Antagonist activity at CCR2 in THP1 cells assessed as inhibition of MCP1-induced... | 17720492 |
| C-C chemokine receptor type 2 | IC50 | = | 190.0 | nM | 6.72 | Antagonist activity at CCR2 in human PBMCs assessed as inhibition of MCP1-induce... | 17720492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17720492 | 10.1016/j.bmcl.2007.07.028 | C-C chemokine receptor type 2 | 3 |
| 17720492 | 10.1016/j.bmcl.2007.07.028 | C-C chemokine receptor type 3 | 1 |
| 17720492 | 10.1016/j.bmcl.2007.07.028 | C-C chemokine receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine