Compound Detail
CHEMBL3274191
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O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1CO
Basic Information
| ChEMBL ID | CHEMBL3274191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQCABYUOJVUOEC-JXOAFFINSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
354.2
MW (Da)
-3.24
ALogP
9
HBA
6
HBD
191.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 5.41 | 5.245 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 3900.0 | nM | 5.41 | Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... | 410930 |
| Thymidylate synthase | Ki | = | 8300.0 | nM | 5.08 | Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-... | 410930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 410930 | 10.1021/jm00221a021 | Thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine