Compound Detail
CHEMBL1091988
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O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
Basic Information
| ChEMBL ID | CHEMBL1091988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNYPSYJHVXNBMF-CGXZTUQUSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
2.34
ALogP
8
HBA
2
HBD
115.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase 2, mitochondrial CHEMBL4580 | Ki | 7.92 | 7.155 | 12.0 | 2 |
| Thymidine kinase 2, mitochondrial CHEMBL4580 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Deoxynucleoside kinase CHEMBL4760 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Thymidine kinase CHEMBL1795127 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase 2, mitochondrial | Ki | = | 12.0 | nM | 7.92 | Competitive inhibition of human recombinant mitochondrial thymidine kinase 2 usi... | 20218622 |
| Thymidine kinase 2, mitochondrial | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inh... | 20218622 |
| Thymidine kinase 2, mitochondrial | Ki | = | 410.0 | nM | 6.39 | Uncompetitive inhibition of human recombinant mitochondrial thymidine kinase 2 u... | 20218622 |
| Deoxynucleoside kinase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase ass... | 20218622 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Varicella zoster virus thymidine kinase assessed as inhibition of ... | 20218622 |
| Thymidine kinase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd ph... | 20218622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20218622 | 10.1021/jm901532h | Thymidine kinase 2, mitochondrial | 3 |
| 20218622 | 10.1021/jm901532h | Deoxynucleoside kinase | 3 |
| 20218622 | 10.1021/jm901532h | Unchecked | 2 |
| 20218622 | 10.1021/jm901532h | Thymidine kinase, cytosolic | 1 |
| 20218622 | 10.1021/jm901532h | Thymidine kinase | 1 |
Data from ChEMBL 36 via Core Engine