Compound Detail
CHEMBL397996
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CC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
Basic Information
| ChEMBL ID | CHEMBL397996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQHYZEOWQMXHCP-DEOSSOPVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.6
MW (Da)
6.81
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.15 | 8.8425 | 0.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR... | 17092717 |
| C-C chemokine receptor type 2 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [125I]MCP1 from human CCR2 expressed in monocytes | 17092717 |
| C-C chemokine receptor type 2 | IC50 | = | 1.8 | nM | 8.74 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 1.82 | nM | 8.74 | Antagonist activity at human CCR2b receptor | 18258426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17092717 | 10.1016/j.bmcl.2006.10.059 | 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