Compound Detail
CHEMBL218115
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Basic Information
| ChEMBL ID | CHEMBL218115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBJWLRHFBRZPOP-GFCCVEGCSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.59
ALogP
7
HBA
3
HBD
111.9
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 8.42
Kd 2 meas. best 10.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Kd | 10.31 | 10.31 | 0.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | Kd | 8.41 | 8.41 | 3.9 | 1 |
| C-X-C chemokine receptor type 1 CHEMBL4029 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 536.76 | 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 | Kd | = | 0.049 | nM | 10.31 | Binding affinity to human CXCR2 assessed as dissociation constant incubated for ... | 33035923 |
| C-X-C chemokine receptor type 2 | IC50 | = | 3.8 | nM | 8.42 | Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells | 17181143 |
| C-X-C chemokine receptor type 1 | Kd | = | 3.9 | nM | 8.41 | Binding affinity to human CXCR1 assessed as dissociation constant incubated for ... | 33035923 |
| C-X-C chemokine receptor type 1 | IC50 | = | 26.0 | nM | 7.58 | Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells | 17181143 |
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 |
| 33035923 | 10.1016/j.ejmech.2020.112872 | C-X-C chemokine receptor type 1 | 1 |
| 33035923 | 10.1016/j.ejmech.2020.112872 | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine