Compound Detail
CHEMBL25112
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Basic Information
| ChEMBL ID | CHEMBL25112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DALRJXBMZMHUGY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
453.8
MW (Da)
5.04
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Ki 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 9.05 | 8.03 | 0.9 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 0.9 | nM | 9.05 | Inhibition of the wild-type dihydrofolate reductase (DHFR) | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 23.5 | nM | 7.63 | Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 39.1 | nM | 7.41 | Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) | 11881993 |
| Plasmodium falciparum | IC50 | = | 3000.0 | nM | 5.52 | In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 | 11881993 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 3500.0 | nM | 5.46 | Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mut... | 11881993 |
| Vero | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity by the selective inhibition against African green monkey kidney fib... | 11881993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11881993 | 10.1021/jm010131q | Bifunctional dihydrofolate reductase-thymidylate synthase | 9 |
| 11881993 | 10.1021/jm010131q | Plasmodium falciparum | 5 |
| 11881993 | 10.1021/jm010131q | NON-PROTEIN TARGET | 3 |
| 11881993 | 10.1021/jm010131q | Vero | 1 |
| 11881993 | 10.1021/jm010131q | KB | 1 |
| 11881993 | 10.1021/jm010131q | BC | 1 |
Data from ChEMBL 36 via Core Engine