Compound Detail
CHEMBL514620
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Basic Information
| ChEMBL ID | CHEMBL514620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSRSEZIIMZZRG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
3.60
ALogP
5
HBA
1
HBD
44.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 5.75 | 5.615 | 1770.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 820.0 | nM | 6.09 | Cytotoxicity against human MRC5 SV2 cells after 72 hrs by resazurin-based fluoro... | 19364118 |
| Schistosoma mansoni | IC50 | = | 1770.0 | nM | 5.75 | Antischistosomal activity against Schistosoma mansoni Egyptian assessed as worm ... | 33479649 |
| Plasmodium falciparum | IC50 | = | 2280.0 | nM | 5.64 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... | 19364118 |
| Schistosoma mansoni | IC50 | = | 3290.0 | nM | 5.48 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican assessed as w... | 33479649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 5 |
| 33479649 | 10.1039/D0MD00062K | Unchecked | 3 |
| 19364118 | 10.1021/jm801490z | Unchecked | 1 |
| 19364118 | 10.1021/jm801490z | Nucleic Acid | 1 |
| 19364118 | 10.1021/jm801490z | Histidine-rich protein PFHRP-II | 1 |
| 19364118 | 10.1021/jm801490z | Plasmodium falciparum | 1 |
| 19364118 | 10.1021/jm801490z | ADMET | 1 |
Data from ChEMBL 36 via Core Engine