Compound Detail
CHEMBL385715
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Basic Information
| ChEMBL ID | CHEMBL385715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNPQHVAEYPMNED-GFCCVEGCSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.06
ALogP
7
HBA
3
HBD
98.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Ki | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 998.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 998.68 | 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 | = | 5.0 | nM | 8.3 | Displacement of human [125I]IL-8 from human CXCR2 | 19525110 |
| C-X-C chemokine receptor type 2 | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells | 17181143 |
| C-X-C chemokine receptor type 1 | IC50 | = | 81.0 | nM | 7.09 | Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells | 17181143 |
| C-X-C chemokine receptor type 1 | Ki | = | 210.0 | nM | 6.68 | Displacement of human [125I]IL-8 from human CXCR1 | 19525110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181143 | 10.1021/jm0609622 | C-X-C chemokine receptor type 2 | 1 |
| 17181143 | 10.1021/jm0609622 | C-X-C chemokine receptor type 1 | 1 |
| 17181143 | 10.1021/jm0609622 | Rattus norvegicus | 1 |
| 19525110 | 10.1016/j.bmcl.2009.05.049 | C-X-C chemokine receptor type 1 | 1 |
| 19525110 | 10.1016/j.bmcl.2009.05.049 | C-X-C chemokine receptor type 2 | 1 |
| 19525110 | 10.1016/j.bmcl.2009.05.049 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine