Compound Detail
CHEMBL451340
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CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCc3ccccc3)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL451340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDEMRDYRGASTCX-CKOJHNACSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
5.07
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.08 | 7.99 | 8.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 8.4 | nM | 8.08 | Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate ass... | 19481449 |
| C-C chemokine receptor type 2 | IC50 | = | 12.7 | nM | 7.9 | Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis | 19481449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19481449 | 10.1016/j.bmcl.2009.05.041 | C-C chemokine receptor type 2 | 3 |
| 19481449 | 10.1016/j.bmcl.2009.05.041 | C-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine