Compound Detail
CHEMBL5590041
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Basic Information
| ChEMBL ID | CHEMBL5590041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUNAQSYUMDINQG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069130 |
| Active Moiety | CHEMBL6069130 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.29
ALogP
8
HBA
2
HBD
122.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.65
Ki 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.65 | 5.645 | 225.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Ki | = | 0.67 | nM | 9.17 | Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli... | 39026651 |
| Unchecked | Ki | = | 0.99 | nM | 9.0 | Inhibition of wild type Plasmodium falciparum DHFR N51I/C59R/S108N/I164L quadrup... | 39026651 |
| Plasmodium falciparum | IC50 | = | 225.0 | nM | 6.65 | Antimalarial activity against PYR-sensitive Plasmodium falciparum TM4/8.2 expres... | 39026651 |
| Plasmodium falciparum | IC50 | = | 22800.0 | nM | 4.64 | Antimalarial activity against PYR-resistant Plasmodium falciparum V1/S expressin... | 39026651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39026651 | 10.1039/d4md00197d | ADMET | 2 |
| 39026651 | 10.1039/d4md00197d | Plasmodium falciparum | 2 |
| 39026651 | 10.1039/d4md00197d | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 39026651 | 10.1039/d4md00197d | Unchecked | 1 |
| 39026651 | 10.1039/d4md00197d | Dihydrofolate reductase | 1 |
| 39026651 | 10.1039/d4md00197d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine