Compound Detail
CHEMBL5440218
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Basic Information
| ChEMBL ID | CHEMBL5440218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVJIZEVEBFRYRD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5500248 |
| Active Moiety | CHEMBL5500248 |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.25
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.97
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.38 | 7.38 | 41.7 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.37 | 6.37 | 422.9 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.09 | 5.09 | 8150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 458.64 | mL.min-1.g-1 | Homo sapiens |
| CL | 764.41 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 1.06 | nM | 8.97 | Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assess... | 37731689 |
| Unchecked | Ki | = | 41.73 | nM | 7.38 | Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L quadruple mutant ... | 37731689 |
| Dihydrofolate reductase | Ki | = | 422.92 | nM | 6.37 | Inhibition of human DHFR using DHF as substrate assessed as inhibition constant ... | 37731689 |
| Plasmodium falciparum | IC50 | = | 8150.0 | nM | 5.09 | Antiplasmodial activity against PYR-sensitive Plasmodium falciparum TM4/8.2 enco... | 37731689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37731689 | 10.1039/d3md00242j | No relevant target | 5 |
| 37731689 | 10.1039/d3md00242j | ADMET | 2 |
| 37731689 | 10.1039/d3md00242j | Plasmodium falciparum | 2 |
| 37731689 | 10.1039/d3md00242j | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 37731689 | 10.1039/d3md00242j | Vero | 1 |
| 37731689 | 10.1039/d3md00242j | Unchecked | 1 |
| 37731689 | 10.1039/d3md00242j | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine