Compound Detail
CHEMBL367446
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N#Cc1ccc(-c2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4ccccc4)CC3)n[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL367446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLNKIGCUCCEUNE-AARCXHMLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
5.88
ALogP
5
HBA
2
HBD
96.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 |
| HeLa CHEMBL399 | IC50 | 7.0 | 7.0 | 100.0 | 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 |
| HeLa | IC50 | = | 100.0 | nM | 7.0 | In vitro antiviral activity against HIV-1 infected HeLa cells | 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 |
| 15012997 | 10.1016/j.bmcl.2003.12.004 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine