Compound Detail
CHEMBL5406769
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Basic Information
| ChEMBL ID | CHEMBL5406769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIDNHXSHEUVCAS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499301 |
| Active Moiety | CHEMBL5499301 |
5
Targets
6
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
IC50 3 meas. best 6.14
Ki 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.86 | 6.86 | 139.8 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.14 | 5.3 | 720.0 | 2 |
| Vero CHEMBL391 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 625.31 | mL.min-1.g-1 | Homo sapiens |
| CL | 100.31 | 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 | = | 0.29 | nM | 9.54 | Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assess... | 37731689 |
| Unchecked | Ki | = | 2.11 | nM | 8.68 | Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L quadruple mutant ... | 37731689 |
| Dihydrofolate reductase | Ki | = | 139.78 | nM | 6.86 | Inhibition of human DHFR using DHF as substrate assessed as inhibition constant ... | 37731689 |
| Plasmodium falciparum | IC50 | = | 720.0 | nM | 6.14 | Antiplasmodial activity against PYR-sensitive Plasmodium falciparum TM4/8.2 enco... | 37731689 |
| Vero | IC50 | = | 19300.0 | nM | 4.71 | Cytotoxicity against African green monkey Vero cells assessed as cell growth inh... | 37731689 |
| Plasmodium falciparum | IC50 | = | 34500.0 | nM | 4.46 | Antiplasmodial activity against PYR-resistant Plasmodium falciparum V1/S encodin... | 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