Compound Detail
CHEMBL2092762
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CCCCc1ccc(Nc2nc3c(ncn3[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL2092762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAXMZNNMUDQIPH-FJXLLPKBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
0.82
ALogP
9
HBA
5
HBD
145.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1820 | EC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | EC50 | = | 75000.0 | nM | 4.12 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806587 | 10.1021/jm00384a019 | HeLa | 4 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
Data from ChEMBL 36 via Core Engine