Compound Detail
CHEMBL545921
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Basic Information
| ChEMBL ID | CHEMBL545921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOTSDCGUYAGUNS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL129788 |
| Active Moiety | CHEMBL129788 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.7
MW (Da)
3.03
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL1939 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 0.57 | nM | 9.24 | Inhibition of Plasmodium falciparum DHFR | 29111368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.1039/C6MD00084C | Rattus norvegicus | 1 |
| 29111368 | 10.1016/j.bmc.2017.10.017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine