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Compound Detail

CHEMBL1783732

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CC(C)C[C@H](NC(=O)c1ccc(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783732
Phase Preclinical
Structure Type MOL
InChI Key UMUVMCKZUALSEQ-DKDCZLABSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

753.0
MW (Da)
6.23
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H56N2O9S
MW 752.97
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 1.47

Activity Summary

IC50 11 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.78 8.5333 1.6 9
Unchecked
CHEMBL612545
 IC50 6.46 5.96 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.65 nM 8.78 Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... 19435664
Plasmodium falciparum IC50 = 1.89 nM 8.72 Antiplasmodial activity against atovaquone-resistant Plasmodium falciparum FCR3 19435664
Plasmodium falciparum IC50 = 1.89 nM 8.72 Antimalarial activity against Plasmodium falciparum FcR3 25913864
Plasmodium falciparum IC50 = 2.48 nM 8.61 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 19435664
Plasmodium falciparum IC50 = 2.48 nM 8.61 Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... 25913864
Plasmodium falciparum IC50 = 4.21 nM 8.38 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 s... 19435664
Plasmodium falciparum IC50 = 4.21 nM 8.38 Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... 25913864
Plasmodium falciparum IC50 = 4.96 nM 8.3 Antiplasmodial activity against chloroquine-sensitive and mefloquine-resistant P... 19435664
Plasmodium falciparum IC50 = 4.96 nM 8.3 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 25913864
Unchecked IC50 = 350.0 nM 6.46 Inhibition of Plasmodium falciparum recombinant falcipain-2 incubated for 30 min... 19435664
Unchecked IC50 = 3500.0 nM 5.46 Inhibition of Plasmodium falciparum FP2 25913864

Literature References

PubMed DOI Target Context # Activities
19435664 10.1016/j.bmcl.2009.04.100 Plasmodium falciparum 5
25913864 10.1016/j.bmc.2015.04.017 Plasmodium falciparum 4
19435664 10.1016/j.bmcl.2009.04.100 Unchecked 2
25913864 10.1016/j.bmc.2015.04.017 Unchecked 1

Data from ChEMBL 36 via Core Engine