Compound Detail
CHEMBL277279
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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL277279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPHYHBRVLAQKEG-MHZLTWQESA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
7.71
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.1 | 7.1 | 80.0 | 2 |
| Monocyte CHEMBL614076 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.8 | uM.hr.Kg/mg | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 8.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of CCR5 | 16884289 |
| Substance-P receptor | IC50 | = | 50.0 | nM | 7.3 | Inhibition of NK1 | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 80.0 | nM | 7.1 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
| Monocyte | IC50 | = | 176.0 | nM | 6.75 | Inhibition of MCP1-stimulated chemotaxis of human monocyte | 16884289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16884289 | 10.1021/jm060439n | Rattus norvegicus | 4 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 5 | 1 |
| 16884289 | 10.1021/jm060439n | Substance-P receptor | 1 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 2 | 1 |
| 16884289 | 10.1021/jm060439n | Monocyte | 1 |
| 16870431 | 10.1016/j.bmcl.2006.07.011 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine