Compound Detail
CHEMBL3104733
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Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)c(O)c1C3=O)c1cccc(O)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL3104733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRUMLFPFVRGJGH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
3.44
ALogP
9
HBA
6
HBD
172.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 200.0 | nM | 6.7 | Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... | 24326280 |
| A2780 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human A2780 cells | 24326280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24326280 | 10.1016/j.bmc.2013.11.032 | Plasmodium falciparum | 1 |
| 24326280 | 10.1016/j.bmc.2013.11.032 | A2780 | 1 |
| 33333397 | 10.1016/j.ejmech.2020.113084 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine