Compound Detail
CHEMBL4988153
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COc1cc(C(=O)Nc2ccc3sc(NC(=O)c4cc(OC)c(OC)c(OC)c4)nc3n2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4988153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGUDRLRAJMJXQN-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
4.25
ALogP
11
HBA
2
HBD
139.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.58 | 5.895 | 263.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 263.0 | nM | 6.58 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 1150.0 | nM | 5.94 | Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h | - |
| Plasmodium falciparum | IC50 | = | 2950.0 | nM | 5.53 | Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h | - |
| Plasmodium falciparum | IC50 | = | 2950.0 | nM | 5.53 | Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 8 |
| - | 10.6019/CHEMBL4888484 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine