Compound Detail
CHEMBL16026
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Basic Information
| ChEMBL ID | CHEMBL16026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUIJZZPKQVQVDL-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.67
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Ki 2 meas. best 5.57
EC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase III PolC-type CHEMBL3897 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Thymidine kinase CHEMBL1820 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Thymidine kinase CHEMBL1820 | IC50 | 5.16 | 5.13 | 6918.3 | 2 |
| Thymidine kinase CHEMBL3415 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase III PolC-type | Ki | = | 2700.0 | nM | 5.57 | Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; ... | 15664846 |
| Thymidine kinase | EC50 | = | 7000.0 | nM | 5.16 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
| Thymidine kinase | IC50 | = | 6918.31 | nM | 5.16 | Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Thymidine kinase | IC50 | = | 7943.28 | nM | 5.1 | Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1323680 | 10.1021/jm00094a007 | Thymidine kinase | 2 |
| 3806587 | 10.1021/jm00384a019 | HeLa | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
| 15664846 | 10.1016/j.bmcl.2004.11.016 | DNA polymerase III subunit alpha | 2 |
| 3806587 | 10.1021/jm00384a019 | DNA polymerase alpha catalytic subunit | 1 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
| 15664846 | 10.1016/j.bmcl.2004.11.016 | DNA polymerase III PolC-type | 1 |
Data from ChEMBL 36 via Core Engine