Compound Detail
CHEMBL331351
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Basic Information
| ChEMBL ID | CHEMBL331351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNDQSOWRPYRPJM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.2
MW (Da)
5.33
ALogP
7
HBA
3
HBD
94.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of Pneumocystis carinii Dihydrofolate Reductase | 9357537 |
| Dihydrofolate reductase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of rat liver Dihydrofolate Reductase | 9357537 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of Toxoplasma gondii Dihydrofolate Reductase | 9357537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9357537 | 10.1021/jm970399a | Dihydrofolate reductase | 2 |
| 9357537 | 10.1021/jm970399a | Unchecked | 2 |
| 9357537 | 10.1021/jm970399a | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine