Compound Detail
CHEMBL5598041
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Basic Information
| ChEMBL ID | CHEMBL5598041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSMKCZOAFOGBFW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069243 |
| Active Moiety | CHEMBL6069243 |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.42
ALogP
7
HBA
3
HBD
133.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Ki 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 8.7 | 7.505 | 2.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | Ki | 8.01 | 8.01 | 9.9 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.47 | 4.47 | 33800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.27 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.63 | 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 | = | 0.16 | nM | 9.8 | Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli... | 39026651 |
| Unchecked | Ki | = | 0.24 | nM | 9.62 | Inhibition of wild type Plasmodium falciparum DHFR N51I/C59R/S108N/I164L quadrup... | 39026651 |
| Plasmodium falciparum | IC50 | = | 2.0 | nM | 8.7 | Antimalarial activity against PYR-sensitive Plasmodium falciparum TM4/8.2 expres... | 39026651 |
| Dihydrofolate reductase | Ki | = | 9.86 | nM | 8.01 | Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells ass... | 39026651 |
| Plasmodium falciparum | IC50 | = | 490.0 | nM | 6.31 | Antimalarial activity against PYR-resistant Plasmodium falciparum V1/S expressin... | 39026651 |
| ADMET | IC50 | = | 33800.0 | nM | 4.47 | Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... | 39026651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39026651 | 10.1039/d4md00197d | No relevant target | 5 |
| 39026651 | 10.1039/d4md00197d | ADMET | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine