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Compound Detail

CHEMBL207675

SODIUM ARESUNATE
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C[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207675
Name SODIUM ARESUNATE
Phase Preclinical
Structure Type MOL
InChI Key ZISJLHQNEVGTIU-RFEYTNPVSA-M
Parent Compound CHEMBL361497
Active Moiety CHEMBL307261
7
Targets
34
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.60
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H27NaO8
MW 406.41
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 3.15

Activity Summary

IC50 31 meas. best 9.3
EC50 3 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.3 8.6082 0.5 22
Plasmodium falciparum
CHEMBL364
 EC50 9.14 8.98 0.7 2
Plasmodium berghei
CHEMBL612653
 IC50 7.8 7.8 16.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 4.8533 6887.0 3
Leishmania donovani
CHEMBL367
 IC50 4.92 4.4067 12100.0 3
Cytomegalovirus
CHEMBL613134
 EC50 4.73 4.73 18500.0 1
PBMC
CHEMBL613107
 IC50 4.56 4.56 27431.0 1
Leishmania major
CHEMBL612879
 IC50 4.21 4.21 61180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.5 nM 9.3 Antimalarial activity against Plasmodium falciparum TM4 18341274
Plasmodium falciparum IC50 = 0.6 nM 9.22 Antimalarial activity against Plasmodium falciparum 3D7 18341274
Plasmodium falciparum IC50 = 0.7 nM 9.15 Antimalarial activity against Plasmodium falciparum K1 18341274
Plasmodium falciparum IC50 = 0.7 nM 9.15 Antimalarial activity against Plasmodium falciparum V1/S 18341274
Plasmodium falciparum EC50 = 0.73 nM 9.14 Antimalarial activity against multi-drug resistant Plasmodium falciparum -
Plasmodium falciparum IC50 = 0.933 nM 9.03 Antimalarial activity against asexual erythrocyte stage of chloroquine-sensitive... 22750008
Plasmodium falciparum IC50 = 1.1 nM 8.96 Antimalarial activity against Plasmodium falciparum GC03 18341274
Plasmodium falciparum EC50 = 1.5 nM 8.82 In vitro antimalarial activity for Plasmodium falciparum NF54 infected mice (Mus... 14971910
Plasmodium falciparum IC50 = 1.5 nM 8.82 Antimalarial activity against Plasmodium falciparum DD2 18341274
Plasmodium falciparum IC50 = 1.5 nM 8.82 Antimalarial activity against Plasmodium falciparum NF54 assessed as reduction i... 27010926
Plasmodium falciparum IC50 = 1.66 nM 8.78 Inhibitory concentration against Plasmodium falciparum W2 Indochina 3279208
Plasmodium falciparum IC50 = 1.7 nM 8.77 Antimalarial activity against Plasmodium falciparum HB3 18341274
Plasmodium falciparum IC50 = 1.9 nM 8.72 Antimalarial activity against Plasmodium falciparum PH3 18341274
Plasmodium falciparum IC50 = 2.18 nM 8.66 Inhibitory concentration against Plasmodium falciparum D6 (Sierra Leone) 3279208
Plasmodium falciparum IC50 = 3.86 nM 8.41 Intrinsic equimolar activity against Plasmodium falciparum W2 Indochina relative... 3279208
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against Plasmodium falciparum K1 assessed as [3H]hypoxanth... 20014857
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 assessed ... 20014857
Plasmodium falciparum IC50 = 4.83 nM 8.32 Intrinsic equimolar activity against Plasmodium falciparum D6 (Sierra Leone) rel... 3279208
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 a... 20014857
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... 24686013

Literature References

PubMed DOI Target Context # Activities
12213073 10.1021/jm020142z Plasmodium berghei 12
18341274 10.1021/jm701435h Plasmodium falciparum 8
12620083 10.1021/jm020461q Mus musculus 6
20014857 10.1021/jm901300d Plasmodium falciparum 5
3669021 10.1021/jm00394a037 Mus musculus 5
18676152 10.1016/j.bmc.2008.02.034 Unchecked 5
11141088 10.1021/jm000987f Mus musculus 4
3279208 10.1021/jm00398a026 Plasmodium falciparum 4
14971910 10.1021/jm0303711 Mus musculus 4
14971910 10.1021/jm0303711 Plasmodium falciparum 3
32987134 10.1016/j.bmcl.2020.127581 Unchecked 3
22750008 10.1016/j.bmc.2012.06.014 Plasmodium falciparum 3
3009719 10.1021/np50043a018 Unchecked 3
16640333 10.1021/jm058288w Plasmodium falciparum 2
8350087 10.1021/np50096a007 NON-PROTEIN TARGET 2
20017491 10.1021/jm900672t Plasmodium yoelii 2
30878827 10.1016/j.ejmech.2019.02.070 Leishmania donovani 2
17618015 10.1016/j.ejmech.2007.04.019 NON-PROTEIN TARGET 2
7861408 10.1021/jm00004a006 Mus musculus 2
11855985 10.1021/jm0109816 Mus musculus 2

Data from ChEMBL 36 via Core Engine