Compound Detail
CHEMBL282044
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Basic Information
| ChEMBL ID | CHEMBL282044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLRBNCZMXWRQDR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.7
MW (Da)
4.41
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.11
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 7.762 | nM | 8.11 | Inhibition of dihydrofolate reductase from Pneumocystis carinii. | 7699713 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 69.18 | nM | 7.16 | Inhibition of dihydrofolate reductase (DHFR) from Leishmania major | 3599028 |
| Leishmania major | EC50 | = | 25118.86 | nM | 4.6 | Growth inhibition against Leishmania major promastigotes in culture | 3599028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6699880 | 10.1021/jm00369a019 | Dihydrofolate reductase | 2 |
| 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