Compound Detail
CHEMBL45114
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CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C(F)(F)F)(C(F)(F)F)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL45114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWQSEYWEKMCFMJ-LOCCHRAXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
615.5
MW (Da)
3.37
ALogP
6
HBA
3
HBD
113.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL3415 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Thymidine kinase CHEMBL1820 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 0.11 | nM | 9.96 | Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK) | 11425530 |
| Thymidine kinase | IC50 | = | 0.19 | nM | 9.72 | Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK) | 11425530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425530 | 10.1016/s0960-894x(01)00256-6 | Thymidine kinase | 2 |
Data from ChEMBL 36 via Core Engine