Compound Detail
CHEMBL15985
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Basic Information
| ChEMBL ID | CHEMBL15985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEGTVXJJUKTMCG-UHFFFAOYSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
2.24
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.0
EC50 1 meas. best 4.82
Ki 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1820 | IC50 | 5.0 | 4.91 | 10000.0 | 2 |
| Thymidine kinase CHEMBL3415 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Thymidine kinase CHEMBL1820 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| DNA polymerase alpha catalytic subunit CHEMBL1828 | Ki | 4.36 | 4.36 | 44000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Thymidine kinase | EC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
| Thymidine kinase | IC50 | = | 15135.61 | nM | 4.82 | Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| DNA polymerase alpha catalytic subunit | Ki | = | 44000.0 | nM | 4.36 | Compound was evaluated for the concentration which gives half-maximal inhibition... | 3806587 |
| HeLa | IC50 | = | 52000.0 | nM | 4.28 | Compound was evaluated for the effect on DNA synthesis by HeLa cells in culture ... | 3806587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806587 | 10.1021/jm00384a019 | HeLa | 2 |
| 1323680 | 10.1021/jm00094a007 | Thymidine kinase | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
| 7752206 | 10.1021/jm00010a027 | DNA helicase/primase complex protein | 1 |
| 3806587 | 10.1021/jm00384a019 | DNA polymerase alpha catalytic subunit | 1 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
Data from ChEMBL 36 via Core Engine