Compound Detail
CHEMBL254174
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CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL254174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGSTVEUFOUOBHT-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
3.44
ALogP
6
HBA
3
HBD
98.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7998.65 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1497.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2382.58 | ng.hr.mL-1 | Macaca mulatta |
| F | 34.1 | % | Rattus norvegicus |
| MRT | 1.8 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | 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 | = | 2.8 | nM | 8.55 | 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 | 5 |
| 18304809 | 10.1016/j.bmcl.2008.02.010 | C-X-C chemokine receptor type 2 | 1 |
| 18304809 | 10.1016/j.bmcl.2008.02.010 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine