Compound Detail
CHEMBL3121248
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COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL3121248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOLRVMUSXRTPCM-LRNMXWLESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
0.34
ALogP
14
HBA
6
HBD
214.8
PSA (Ų)
0.22
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.17 | 68190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 68190.0 | nM | 4.17 | Inhibition of recombinant Plasmodium falciparum falcipain 2 after 30 mins by flu... | 24530004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24530004 | 10.1016/j.bmcl.2014.01.074 | Plasmodium falciparum | 2 |
| 24530004 | 10.1016/j.bmcl.2014.01.074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine