Compound Detail
CHEMBL402965
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COc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)cc1F
Basic Information
| ChEMBL ID | CHEMBL402965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVJJMTMVIRUTNS-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.39
ALogP
7
HBA
3
HBD
108.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 136.65 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | Ki | = | 1.5 | nM | 8.82 | Displacement of [125I]IL8 from human CXCR2 by SPA assay | 18304809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18304809 | 10.1016/j.bmcl.2008.02.010 | Rattus norvegicus | 1 |
| 18304809 | 10.1016/j.bmcl.2008.02.010 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine