Compound Detail
CHEMBL3084787
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COC[C@@]1([C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3
Basic Information
| ChEMBL ID | CHEMBL3084787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBLPDTZNVWRUGP-XVENHYEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.66
ALogP
7
HBA
2
HBD
104.3
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 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.14 | 1200.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.59 | 5.59 | 2564.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 20979352 |
| Plasmodium falciparum | IC50 | = | 2564.0 | nM | 5.59 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 20979352 |
| Unchecked | IC50 | = | 44155.0 | nM | 4.36 | 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