Compound Detail
CHEMBL317017
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Basic Information
| ChEMBL ID | CHEMBL317017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGEXZUWFYCYQFB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
2.41
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.15 | 5.15 | 7060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 570.0 | nM | 6.24 | Inhibition of rat liver dihydrofolate reductase. | 8230096 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 850.0 | nM | 6.07 | Tested for inhibitory activity against dihydrofolate reductase in Toxoplasma gon... | 8230096 |
| Dihydrofolate reductase | IC50 | = | 5200.0 | nM | 5.28 | Tested for inhibitory activity against dihydrofolate reductase in pneumocystis c... | 8230096 |
| Toxoplasma gondii | IC50 | = | 7060.0 | nM | 5.15 | AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Toxoplasma gondii | 6 |
| 8230096 | 10.1021/jm00073a009 | Dihydrofolate reductase | 2 |
| 8230096 | 10.1021/jm00073a009 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| - | 10.6019/CHEMBL3832761 | NON-PROTEIN TARGET | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine