Compound Detail
CHEMBL605435
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Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL605435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMCVWPUSLGSWFK-UWYYGDJSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
889.4
MW (Da)
-1.75
ALogP
23
HBA
10
HBD
436.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL4388 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | IC50 | = | 6000.0 | nM | 5.22 | Concentration required to reduce Thymidylate kinase rate by 50% in human blast c... | 2838631 |
| NON-PROTEIN TARGET | IC50 | = | 9200.0 | nM | 5.04 | Concentration required to reduce thymidine kinase rate by 50% in L1210 cells | 2838631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2838631 | 10.1021/jm00402a008 | NON-PROTEIN TARGET | 2 |
| 2838631 | 10.1021/jm00402a008 | Thymidylate kinase | 1 |
Data from ChEMBL 36 via Core Engine