Compound Detail
CHEMBL550006
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CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL550006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMNORWFHJKAYEU-OAQYLSRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
3.29
ALogP
8
HBA
3
HBD
131.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | Ki | = | 20.0 | nM | 7.7 | Displacement of human [125I]IL-8 from human CXCR2 | 19525110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine