Compound Detail
CHEMBL3084785
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)[C@H]1OOC2(O1)C1CC3CC(C1)CC2C3
Basic Information
| ChEMBL ID | CHEMBL3084785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKOSGVMANWCNEM-RRRIGXKRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.90
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 7.26 | 55.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.195 | 425.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 55.5 | nM | 7.26 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 20979352 |
| Unchecked | IC50 | = | 425.3 | nM | 6.37 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 20979352 |
| Unchecked | IC50 | = | 947.0 | nM | 6.02 | Inhibition of Plasmodium falciparum recombinant falcipain-3 | 20979352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20979352 | 10.1021/jm1009567 | Unchecked | 2 |
| 20979352 | 10.1021/jm1009567 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine