Compound Detail
CHEMBL3120847
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O=C(CO)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3120847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNBVCCNBLDPOTA-HKBOAZHASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
1.44
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteine protease falcipain-3 CHEMBL1697661 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteine protease falcipain-3 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Plasmodium falciparum cysteine protease falcipain-3 | 24507921 |
| Falcipain 2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Plasmodium falciparum cysteine protease falcipain-2 | 24507921 |
| Plasmodium falciparum | IC50 | = | 7700.0 | nM | 5.11 | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum W2 as... | 24507921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24507921 | 10.1016/j.bmcl.2014.01.062 | Plasmodium falciparum | 1 |
| 24507921 | 10.1016/j.bmcl.2014.01.062 | Cysteine protease falcipain-3 | 1 |
| 24507921 | 10.1016/j.bmcl.2014.01.062 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine