Compound Detail
CHEMBL98933
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Basic Information
| ChEMBL ID | CHEMBL98933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUHZZVWKGCJQHU-IOSLPCCCSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
300.7
MW (Da)
-0.72
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 6.68 | 6.68 | 210.0 | 2 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human adenosine kinase activity | 11958989 |
| Adenosine kinase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant human adenosine kinase | 10956196 |
| Human betaherpesvirus 5 | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory concentration against human cytomegalovirus (HCMV) in plaque reductio... | 2846837 |
| ADMET | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human neoplastic cell line(KB cells) | 2846837 |
| HFF | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against uninfected human foreskin fibroblast(HFF cells) | 2846837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6699874 | 10.1021/jm00369a010 | Vesicular stomatitis virus | 2 |
| 6699874 | 10.1021/jm00369a010 | Coxsackievirus B4 | 2 |
| 11958989 | 10.1016/s0960-894x(02)00042-2 | Adenosine kinase | 2 |
| 32294613 | 10.1016/j.ejmech.2020.112198 | Unchecked | 1 |
| 6699874 | 10.1021/jm00369a010 | HeLa | 1 |
| 18359230 | 10.1016/j.bmc.2008.03.027 | Adenosine kinase | 1 |
| 10956196 | 10.1021/jm000024g | Adenosine kinase | 1 |
| 15149648 | 10.1016/j.bmcl.2004.04.040 | Adenosine kinase | 1 |
| 2846837 | 10.1021/jm00119a006 | ADMET | 1 |
| 2846837 | 10.1021/jm00119a006 | HFF | 1 |
| 2846837 | 10.1021/jm00119a006 | Human betaherpesvirus 5 | 1 |
| 6699874 | 10.1021/jm00369a010 | L1210 | 1 |
| 6699874 | 10.1021/jm00369a010 | Vaccinia virus | 1 |
| 6699874 | 10.1021/jm00369a010 | Human alphaherpesvirus 2 | 1 |
| 6699874 | 10.1021/jm00369a010 | Human alphaherpesvirus 1 | 1 |
| 6699874 | 10.1021/jm00369a010 | Oryctolagus cuniculus | 1 |
| 6699874 | 10.1021/jm00369a010 | Sindbis virus | 1 |
| 6699874 | 10.1021/jm00369a010 | Human respirovirus 3 | 1 |
| 6699874 | 10.1021/jm00369a010 | Mammalian orthoreovirus 1 | 1 |
| 6699874 | 10.1021/jm00369a010 | Vero | 1 |
Data from ChEMBL 36 via Core Engine