Compound Detail
CHEMBL2018402
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CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(NCC)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2018402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUIOBZDXJNENJB-ZEQRLZLVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
4.52
ALogP
5
HBA
5
HBD
102.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.35 | 8.135 | 4.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 4.5 | nM | 8.35 | Displacement of [125-I]MCP1 from CCR2 on human PBMC | 22475558 |
| C-C chemokine receptor type 2 | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced... | 22475558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22475558 | 10.1016/j.bmcl.2012.03.007 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine