Compound Detail
CHEMBL386282
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O=C1OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2cccc3cccc1c23
Basic Information
| ChEMBL ID | CHEMBL386282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXPVCIIURUJQKM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.2
MW (Da)
7.33
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Thymidylate synthase CHEMBL4665 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Thymidylate synthase CHEMBL6137 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Lactobacillus casei thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 3300.0 | nM | 5.48 | Inhibition of Cryptococcus neoformans thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 5300.0 | nM | 5.28 | Inhibition of Escherichia coli thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 5700.0 | nM | 5.24 | Inhibition of human thymidylate synthase | 17004711 |
| Dihydrofolate reductase | Ki | = | 28000.0 | nM | 4.55 | Inhibition of human dihydrofolate reductase | 17004711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004711 | 10.1021/jm051187d | Thymidylate synthase | 4 |
| 17004711 | 10.1021/jm051187d | Unchecked | 4 |
| 17004711 | 10.1021/jm051187d | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine