Compound Detail
CHEMBL280410
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Basic Information
| ChEMBL ID | CHEMBL280410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZOMCHHVNZCETR-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.42
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 7.92 | 6.99 | 12.1 | 3 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 12.1 | nM | 7.92 | Inhibition of the wild-type dihydrofolate reductase (DHFR) | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 179.6 | nM | 6.75 | Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 502.8 | nM | 6.3 | Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 17500.0 | nM | 4.76 | Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mut... | 11881993 |
| Plasmodium falciparum | IC50 | = | 19000.0 | nM | 4.72 | In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 | 11881993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881993 | 10.1021/jm010131q | Bifunctional dihydrofolate reductase-thymidylate synthase | 9 |
| 11881993 | 10.1021/jm010131q | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine