Compound Detail
CHEMBL366439
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O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4cccc5ccccc45)[nH]n3)CC2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL366439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFZUCFWFYJJCGY-RJISLUCMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
7.16
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 7.5 | nM | 8.12 | Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay | 15012997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012997 | 10.1016/j.bmcl.2003.12.004 | C-C chemokine receptor type 5 | 1 |
| 15012997 | 10.1016/j.bmcl.2003.12.004 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine