Compound Detail
CHEMBL550083
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COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL550083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQJQZCMRSICFNE-OUKQBFOZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.54
ALogP
8
HBA
2
HBD
128.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus anthracis CHEMBL613904 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus anthracis | IC50 | = | 150.0 | nM | 6.82 | Inhibition of histidine-tagged Bacillus anthracis Sterne recombinant DHFR expres... | 17875993 |
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of Bacillus cereus recombinant DHFR expressed in Escherichia coli BL2... | 17875993 |
| Dihydrofolate reductase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of rat DHFR | 17875993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17875993 | 10.1128/aac.00628-07 | Bacillus anthracis | 3 |
| 17875993 | 10.1128/aac.00628-07 | Dihydrofolate reductase | 2 |
| 17875993 | 10.1128/aac.00628-07 | Unchecked | 2 |
| 17875993 | 10.1128/aac.00628-07 | Bacillus cereus | 1 |
| 22703705 | 10.1016/j.ejmech.2012.05.018 | Bacillus anthracis | 1 |
| 32502861 | 10.1016/j.ejmech.2020.112412 | Staphylococcus aureus | 1 |
| 32502861 | 10.1016/j.ejmech.2020.112412 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine