Compound Detail
CHEMBL1090132
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Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1090132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIIUPUWFCBAYMU-ARFHVFGLSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
0.62
ALogP
8
HBA
2
HBD
115.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.5
Ki 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase 2, mitochondrial CHEMBL4580 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Deoxynucleoside kinase CHEMBL4760 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Thymidylate kinase CHEMBL2361 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Thymidine kinase, cytosolic CHEMBL2883 | IC50 | 4.27 | 4.135 | 54000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase 2, mitochondrial | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inh... | 20218622 |
| Deoxynucleoside kinase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase ass... | 20218622 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Varicella zoster virus thymidine kinase assessed as inhibition of ... | 20218622 |
| Thymidylate kinase | Ki | = | 4200.0 | nM | 5.38 | Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk ana... | 22061826 |
| Thymidine kinase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd ph... | 20218622 |
| Thymidine kinase, cytosolic | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human recombinant cytosolic thymidine kinase 1 assessed as inhibit... | 20218622 |
| Thymidine kinase, cytosolic | IC50 | = | 99000.0 | nM | 4.0 | Inhibition of human TK1 by liquid scintillation counting | 20378362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20378362 | 10.1016/j.bmc.2010.03.023 | Thymidine kinase | 6 |
| 20378362 | 10.1016/j.bmc.2010.03.023 | Thymidine kinase, cytosolic | 6 |
| 20218622 | 10.1021/jm901532h | Thymidine kinase, cytosolic | 1 |
| 20218622 | 10.1021/jm901532h | Thymidine kinase 2, mitochondrial | 1 |
| 20218622 | 10.1021/jm901532h | Thymidine kinase | 1 |
| 20218622 | 10.1021/jm901532h | Unchecked | 1 |
| 20218622 | 10.1021/jm901532h | Deoxynucleoside kinase | 1 |
| 22061826 | 10.1016/j.bmc.2011.10.021 | Thymidylate kinase | 1 |
| 24102161 | 10.1021/jm401232v | CEM-SS | 1 |
| 24102161 | 10.1021/jm401232v | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine