Compound Detail
CHEMBL303950
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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23
Basic Information
| ChEMBL ID | CHEMBL303950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLWABCQDXUKNQY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
4.62
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL2555 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1000.0 | nM | 6.0 | In vitro inhibition of Lactobacillus casei Thymidylate synthase. | 10377217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377217 | 10.1021/jm9900016 | Thymidylate synthase | 5 |
| 10377217 | 10.1021/jm9900016 | Staphylococcus aureus | 2 |
| 10377217 | 10.1021/jm9900016 | MT4 | 1 |
| 10377217 | 10.1021/jm9900016 | Streptococcus | 1 |
| 10377217 | 10.1021/jm9900016 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine