Compound Detail
CHEMBL537152
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Basic Information
| ChEMBL ID | CHEMBL537152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFXYVJKHGENTG-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.7
MW (Da)
4.45
ALogP
3
HBA
2
HBD
37.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.11
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.11 | 5.89 | 770.0 | 3 |
| Schistosoma mansoni CHEMBL612893 | IC50 | 5.47 | 5.335 | 3400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 70.0 | nM | 7.16 | Antiplasmodial activity against gametocytes of Plasmodium falciparum NF54 infect... | 29571157 |
| Plasmodium falciparum | IC50 | = | 770.0 | nM | 6.11 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 29571157 |
| Plasmodium falciparum | IC50 | = | 1200.0 | nM | 5.92 | Gametocytocidal activity against Plasmodium falciparum 3D7 elo1-pfs16-CBG99 late... | 29571157 |
| Plasmodium falciparum | IC50 | = | 2300.0 | nM | 5.64 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 29571157 |
| Schistosoma mansoni | IC50 | = | 3400.0 | nM | 5.47 | Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... | 33479649 |
| Schistosoma mansoni | IC50 | = | 6300.0 | nM | 5.2 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican incubated for... | 33479649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29571157 | 10.1016/j.ejmech.2018.03.024 | ADMET | 22 |
| 29571157 | 10.1016/j.ejmech.2018.03.024 | Plasmodium falciparum | 9 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 3 |
| 29571157 | 10.1016/j.ejmech.2018.03.024 | Voltage-dependent L-type calcium channel subunit alpha-1C | 2 |
| 29571157 | 10.1016/j.ejmech.2018.03.024 | Phosphoethanolamine N-methyltransferase | 1 |
| 29571157 | 10.1016/j.ejmech.2018.03.024 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine