Compound Detail
CHEMBL1783728
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C[C@H]1[C@@H](OCc2ccc(C(=O)NCC(=O)N[C@H](/C=C/S(=O)(=O)c3ccccc3)Cc3ccccc3)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 | CHEMBL1783728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCJXNVHDVHQIQM-SBZNOINBSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
744.9
MW (Da)
5.86
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.8 | 8.558 | 1.6 | 5 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.515 | 16500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.59 | nM | 8.8 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 19435664 |
| Plasmodium falciparum | IC50 | = | 1.75 | nM | 8.76 | Antiplasmodial activity against atovaquone-resistant Plasmodium falciparum FCR3 | 19435664 |
| Plasmodium falciparum | IC50 | = | 3.11 | nM | 8.51 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 | 19435664 |
| Plasmodium falciparum | IC50 | = | 4.09 | nM | 8.39 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 s... | 19435664 |
| Plasmodium falciparum | IC50 | = | 4.71 | nM | 8.33 | Antiplasmodial activity against chloroquine-sensitive and mefloquine-resistant P... | 19435664 |
| Unchecked | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of Plasmodium falciparum recombinant falcipain-2 incubated for 30 min... | 19435664 |
| Unchecked | IC50 | = | 56800.0 | nM | 4.25 | Inhibition of Plasmodium chabaudi recombinant chabaupain expressed in Escherichi... | 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