Compound Detail
CHEMBL2018386
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CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NCC
Basic Information
| ChEMBL ID | CHEMBL2018386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMOYUNWNZFLZJG-ZEQRLZLVSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
3.63
ALogP
5
HBA
6
HBD
131.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.44 | 8.1667 | 3.6 | 3 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 85.0 | mL.min-1.kg-1 | Mus musculus |
| F | 29.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 3.6 | nM | 8.44 | Displacement of [125-I]MCP1 from CCR2 on human PBMC | 22475558 |
| C-C chemokine receptor type 2 | IC50 | = | 3.6 | nM | 8.44 | Binding affinity to CCR2 | 22931505 |
| C-C chemokine receptor type 2 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at CCR2 in mouse monocytes assessed as inhibition of MCP1-in... | 22475558 |
| C-C chemokine receptor type 2 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced... | 22475558 |
| C-C chemokine receptor type 5 | IC50 | = | 86.0 | nM | 7.07 | Binding affinity to mouse CCR5 | 22475558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22475558 | 10.1016/j.bmcl.2012.03.007 | C-C chemokine receptor type 2 | 6 |
| 22475558 | 10.1016/j.bmcl.2012.03.007 | Mus musculus | 2 |
| 22475558 | 10.1016/j.bmcl.2012.03.007 | Unchecked | 2 |
| 22475558 | 10.1016/j.bmcl.2012.03.007 | C-C chemokine receptor type 5 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine