Compound Detail
CHEMBL63647
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Basic Information
| ChEMBL ID | CHEMBL63647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUJGMZAICVPCBJ-VDAHYXPESA-N |
7
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
239.2
MW (Da)
-1.98
ALogP
7
HBA
4
HBD
121.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.52
IC50 3 meas. best 7.1
Ki 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Variola virus CHEMBL613494 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| West Nile virus CHEMBL613730 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Uridine-cytidine kinase 1 CHEMBL2196 | Ki | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Variola virus | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against Variola virus 7124 infected in monkey LLC-MK2 cells | 36961984 |
| Human immunodeficiency virus 1 | EC50 | = | 60.0 | nM | 7.22 | In vitro antiviral activity against HIV-1 in human PBM cells. | 11689085 |
| CCRF-CEM | IC50 | = | 80.0 | nM | 7.1 | In vitro cytotoxicity in CEM cells. | 11689085 |
| West Nile virus | EC50 | = | 200.0 | nM | 6.7 | In vitro antiviral activity against West Nile Virus. | 11689085 |
| Vero | IC50 | = | 1950.0 | nM | 5.71 | In vitro cytotoxicity in vero cells. | 11689085 |
| ADMET | IC50 | = | 6500.0 | nM | 5.19 | In vitro cytotoxicity in PBM cells. | 11689085 |
| Uridine-cytidine kinase 1 | Ki | = | 60000.0 | nM | 4.22 | Binding affinity to uridine kinase from L1210. was determined from the dixon plo... | 6094806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3411597 | 10.1021/jm00117a004 | L1210 | 24 |
| 12467606 | 10.1016/s0960-894x(02)00841-7 | NON-PROTEIN TARGET | 10 |
| 12467606 | 10.1016/s0960-894x(02)00841-7 | ADMET | 10 |
| 12467606 | 10.1016/s0960-894x(02)00841-7 | Vero | 10 |
| 3411597 | 10.1021/jm00117a004 | Human alphaherpesvirus 3 | 10 |
| 3411597 | 10.1021/jm00117a004 | P388 | 9 |
| 3411597 | 10.1021/jm00117a004 | Cytomegalovirus | 8 |
| 3411597 | 10.1021/jm00117a004 | Mus musculus | 7 |
| 3411597 | 10.1021/jm00117a004 | Vero | 7 |
| 3411597 | 10.1021/jm00117a004 | ADMET | 6 |
| 6094806 | 10.1021/jm00378a002 | L1210 | 4 |
| 3411597 | 10.1021/jm00117a004 | Vesicular stomatitis virus | 4 |
| 6094806 | 10.1021/jm00378a002 | Uridine-cytidine kinase 1 | 3 |
| 1992119 | 10.1021/jm00105a032 | L1210 | 3 |
| 3411597 | 10.1021/jm00117a004 | Japanese encephalitis virus | 2 |
| 3411597 | 10.1021/jm00117a004 | Yellow fever virus | 2 |
| 3411597 | 10.1021/jm00117a004 | M5076 | 2 |
| 3411597 | 10.1021/jm00117a004 | Punta Toro virus | 2 |
| 3411597 | 10.1021/jm00117a004 | unidentified influenza virus | 2 |
| 36961984 | 10.1021/acs.jmedchem.3c00069 | Variola virus | 1 |
Data from ChEMBL 36 via Core Engine