Compound Detail
CHEMBL5613484
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N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5613484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOVYHDHLFPKQQG-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
649.9
MW (Da)
2.72
ALogP
12
HBA
6
HBD
188.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.39 | 7.39 | 40.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 40.4 | nM | 7.39 | Inhibition of CXCR4 receptor (unknown origin) | 38879970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38879970 | 10.1016/j.ejmech.2024.116594 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine