Compound Detail
CHEMBL287727
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Basic Information
| ChEMBL ID | CHEMBL287727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDCULXHGRMPCAM-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
227.2
MW (Da)
1.75
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.8
EC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL1820 | IC50 | 5.8 | 5.45 | 1600.0 | 2 |
| Thymidine kinase CHEMBL3415 | IC50 | 5.8 | 5.8 | 1584.9 | 2 |
| Thymidine kinase CHEMBL1795127 | IC50 | 5.1 | 5.1 | 8000.0 | 2 |
| Thymidine kinase CHEMBL1820 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 1584.89 | nM | 5.8 | Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| Thymidine kinase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... | 2153203 |
| Thymidine kinase | EC50 | = | 8000.0 | nM | 5.1 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
| Thymidine kinase | IC50 | = | 7943.28 | nM | 5.1 | Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells | 1323680 |
| Thymidine kinase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... | 7837239 |
| 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 |
| 7837239 | 10.1021/jm00001a010 | Thymidine kinase | 2 |
| 2153203 | 10.1021/jm00163a033 | Thymidine kinase | 2 |
| 7752206 | 10.1021/jm00010a027 | DNA helicase/primase complex protein | 1 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
| 28005359 | 10.1021/acs.jmedchem.6b01254 | CDK2/Bovine cyclin A | 1 |
Data from ChEMBL 36 via Core Engine