Compound Detail
CHEMBL3272996
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CC(=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3272996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URJLSMVJFJGFSZ-DJLDLDEBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
350.2
MW (Da)
-1.50
ALogP
8
HBA
4
HBD
168.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.66 | 4.33 | 22000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 22000.0 | nM | 4.66 | Competitive inhibition of thymidylate synthetase in mouse Ehrlich ascites tumor ... | 781246 |
| Unchecked | Ki | = | 64000.0 | nM | 4.19 | Competitive inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-d... | 781246 |
| Unchecked | Ki | = | 73000.0 | nM | 4.14 | Competitive inhibition of calf thymus thymidylate synthetase using 5-[3H]-dUMP a... | 781246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 781246 | 10.1021/jm00229a009 | Unchecked | 6 |
Data from ChEMBL 36 via Core Engine