Compound Detail
CHEMBL20393
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Basic Information
| ChEMBL ID | CHEMBL20393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWDTZORUEWRXEV-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.9
MW (Da)
3.14
ALogP
6
HBA
3
HBD
92.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.35
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 7.35 | 7.35 | 44.7 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 6.18 | 6.18 | 660.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 44.67 | nM | 7.35 | Inhibition of dihydrofolate reductase from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 660.69 | nM | 6.18 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699713 | 10.1021/jm00006a016 | Dihydrofolate reductase | 1 |
| 3599028 | 10.1021/jm00390a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 3599028 | 10.1021/jm00390a017 | Leishmania major | 1 |
Data from ChEMBL 36 via Core Engine