Compound Detail
CHEMBL438304
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CC(=O)Nc1nc(C(CCN2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
Basic Information
| ChEMBL ID | CHEMBL438304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOQXGZHDIQDDAK-SMHJWLORSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
650.7
MW (Da)
7.24
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.22 | 8.87 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of MCP1-stimulated chemotaxis in monocytes transfected with human CCR... | 17092717 |
| C-C chemokine receptor type 2 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]MCP1 from human CCR2 expressed in monocytes | 17092717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17092717 | 10.1016/j.bmcl.2006.10.059 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine