Compound Detail
CHEMBL385891
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O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23
Basic Information
| ChEMBL ID | CHEMBL385891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJTQNRRVLFIIEV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
684.0
MW (Da)
7.76
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Thymidylate synthase CHEMBL4665 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 900.0 | nM | 6.05 | Inhibition of Lactobacillus casei thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 3200.0 | nM | 5.5 | Inhibition of human thymidylate synthase | 17004711 |
| Thymidylate synthase | Ki | = | 4000.0 | nM | 5.4 | Inhibition of Cryptococcus neoformans thymidylate synthase | 17004711 |
| Dihydrofolate reductase | Ki | = | 9500.0 | nM | 5.02 | Inhibition of human dihydrofolate reductase | 17004711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004711 | 10.1021/jm051187d | Staphylococcus epidermidis | 10 |
| 17004711 | 10.1021/jm051187d | Staphylococcus aureus | 8 |
| 17004711 | 10.1021/jm051187d | Listeria monocytogenes | 7 |
| 17004711 | 10.1021/jm051187d | Vero | 6 |
| 17004711 | 10.1021/jm051187d | Thymidylate synthase | 4 |
| 17004711 | 10.1021/jm051187d | Unchecked | 4 |
| 17004711 | 10.1021/jm051187d | Enterococcus faecium | 4 |
| 17004711 | 10.1021/jm051187d | Staphylococcus haemolyticus | 3 |
| 17004711 | 10.1021/jm051187d | Escherichia coli | 2 |
| 17004711 | 10.1021/jm051187d | Enterococcus gallinarum | 2 |
| 17004711 | 10.1021/jm051187d | Dihydrofolate reductase | 1 |
| 17004711 | 10.1021/jm051187d | Enterococcus faecalis | 1 |
| 17004711 | 10.1021/jm051187d | Staphylococcus saprophyticus | 1 |
| 17004711 | 10.1021/jm051187d | Citrobacter | 1 |
| 17004711 | 10.1021/jm051187d | Streptococcus | 1 |
Data from ChEMBL 36 via Core Engine