Compound Detail
CHEMBL541417
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Basic Information
| ChEMBL ID | CHEMBL541417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWBTYIAOEIQULB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL522825 |
| Active Moiety | CHEMBL522825 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.04
ALogP
3
HBA
1
HBD
36.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.15
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.15 | 6.09 | 714.0 | 2 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 714.0 | nM | 6.15 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 930.0 | nM | 6.03 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Vaccinia virus | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18808105 | 10.1021/jm800366g | ADMET | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine