Compound Detail
CHEMBL389706
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Basic Information
| ChEMBL ID | CHEMBL389706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBJVJFOITZTVRG-SCFUHWHPSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
0.36
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.19
EC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.03 | 7.03 | 94.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 5.07 | 5.07 | 8491.8 | 2 |
| enterovirus D68 CHEMBL613204 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| Coxsackievirus A21 CHEMBL613553 | EC50 | 4.44 | 4.44 | 36400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 94.0 | nM | 7.03 | Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells ... | 36455356 |
| HL-60 | IC50 | = | 6400.0 | nM | 5.19 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
| Adenosine kinase | IC50 | = | 8491.8 | nM | 5.07 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| enterovirus D68 | EC50 | = | 8900.0 | nM | 5.05 | Antiviral activity against Human enterovirus 68 infected in human HeLa cells ass... | 36455356 |
| CCRF-CEM | IC50 | = | 19100.0 | nM | 4.72 | Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay | 17418578 |
| Coxsackievirus A21 | EC50 | = | 36400.0 | nM | 4.44 | Antiviral activity against Coxsackievirus 21 infected in human HeLa cells assess... | 36455356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9554-z | Adenosine kinase | 2 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | CCRF-CEM | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | HeLa | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | SARS-CoV-2 | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | ADMET | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | RD | 1 |
| 36455356 | 10.1016/j.ejmech.2022.114942 | Enterovirus A71 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | ADMET | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | B16 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | G-361 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | HL-60 | 1 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | NON-PROTEIN TARGET | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | K562 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | HOS | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Nicotiana tabacum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Triticum aestivum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Amaranthus | 1 |
| 3012086 | 10.1021/jm00156a016 | ADMET | 1 |
| 3012086 | 10.1021/jm00156a016 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine