Compound Detail
CHEMBL1783731
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C[C@H]1[C@@H](OCc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCc3ccccc3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL1783731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQIVDXQLWUETIP-XKYPHRKRSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
787.0
MW (Da)
6.43
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.7 | 8.518 | 2.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 4.67 | 4.67 | 21600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.0 | nM | 8.7 | Antiplasmodial activity against atovaquone-resistant Plasmodium falciparum FCR3 | 19435664 |
| Plasmodium falciparum | IC50 | = | 2.25 | nM | 8.65 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 19435664 |
| Plasmodium falciparum | IC50 | = | 2.5 | nM | 8.6 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 19435664 |
| Plasmodium falciparum | IC50 | = | 4.81 | nM | 8.32 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 s... | 19435664 |
| Plasmodium falciparum | IC50 | = | 4.75 | nM | 8.32 | Antiplasmodial activity against chloroquine-sensitive and mefloquine-resistant P... | 19435664 |
| Unchecked | IC50 | = | 21600.0 | nM | 4.67 | Inhibition of Plasmodium falciparum recombinant falcipain-2 incubated for 30 min... | 19435664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19435664 | 10.1016/j.bmcl.2009.04.100 | Plasmodium falciparum | 5 |
| 19435664 | 10.1016/j.bmcl.2009.04.100 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine