Compound Detail
CHEMBL385954
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CNC(=O)c1ccc(C(OC/C=C\Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL385954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOCXTBVLUKRGQL-KTKRTIGZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.77
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Deoxynucleoside kinase CHEMBL4760 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Thymidine kinase 2, mitochondrial CHEMBL4580 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Deoxynucleoside kinase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK | 17181158 |
| Thymidine kinase 2, mitochondrial | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of [3H]methyl dThd phosphorylation by TK2 | 17181158 |
| Thymidine kinase | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK | 17181158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181158 | 10.1021/jm0610550 | Thymidine kinase 2, mitochondrial | 1 |
| 17181158 | 10.1021/jm0610550 | Thymidine kinase | 1 |
| 17181158 | 10.1021/jm0610550 | Deoxynucleoside kinase | 1 |
Data from ChEMBL 36 via Core Engine