Compound Detail
CHEMBL514001
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Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)o1
Basic Information
| ChEMBL ID | CHEMBL514001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWSNTFDUUVNWIC-XHDPSFHLSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
2.85
ALogP
7
HBA
3
HBD
111.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1495.51 | 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 | = | 13.0 | nM | 7.89 | Binding affinity to CXCR2 | 19196511 |
| C-X-C chemokine receptor type 1 | Ki | = | 16.0 | nM | 7.8 | Binding affinity to CXCR1 | 19196511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19196511 | 10.1016/j.bmcl.2009.01.033 | C-X-C chemokine receptor type 2 | 1 |
| 19196511 | 10.1016/j.bmcl.2009.01.033 | C-X-C chemokine receptor type 1 | 1 |
| 19196511 | 10.1016/j.bmcl.2009.01.033 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine