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Compound Detail

CHEMBL593924

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C[C@H]1[C@@H](OCC[C@H](O)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)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593924
Phase Preclinical
Structure Type MOL
InChI Key NMBVQYUURYFYEW-XKYNIAOTSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

638.8
MW (Da)
5.19
ALogP
11
HBA
1
HBD
112.5
PSA (Ų)
0.37
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54O11
MW 638.80
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 1.88

Activity Summary

IC50 11 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.36 7.35 43.8 2
BT-549
CHEMBL614072
 IC50 7.1 7.1 80.0 1
KB
CHEMBL398
 IC50 6.8 6.8 160.0 1
SK-MEL
CHEMBL614914
 IC50 6.62 6.62 240.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 5.8 5.8 1600.0 1
Leishmania donovani
CHEMBL367
 IC50 5.6 5.6 2500.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 5.28 5.28 5240.0 1
Candida albicans
CHEMBL366
 IC50 4.99 4.99 10250.0 1
Escherichia coli
CHEMBL354
 IC50 4.87 4.87 13600.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.78 4.78 16520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 43.8 nM 7.36 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 45.4 nM 7.34 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
BT-549 IC50 = 80.0 nM 7.1 Cytotoxicity against human BT549 cells after 48 hrs by neutral red assay 19879765
KB IC50 = 160.0 nM 6.8 Cytotoxicity against human KB cells after 48 hrs by neutral red assay 19879765
SK-MEL IC50 = 240.0 nM 6.62 Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red assay 19879765
Cryptococcus neoformans IC50 = 1600.0 nM 5.8 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
Leishmania donovani IC50 = 2500.0 nM 5.6 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 19879765
Aspergillus fumigatus IC50 = 5240.0 nM 5.28 Antifungal activity against Aspergillus fumigatus ATCC 90906 by modified CLSI/NC... 19879765
Candida albicans IC50 = 10250.0 nM 4.99 Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... 19879765
Escherichia coli IC50 = 13600.0 nM 4.87 Antibacterial activity against Escherichia coli ATCC 35218 by modified CLSI/NCCL... 19879765
Staphylococcus aureus IC50 = 16520.0 nM 4.78 Antibacterial activity against Staphylococcus aureus ATCC 29213 by modified CLSI... 19879765

Literature References

PubMed DOI Target Context # Activities
19879765 10.1016/j.bmc.2009.10.019 Leishmania donovani 2
19879765 10.1016/j.bmc.2009.10.019 Vero 2
19879765 10.1016/j.bmc.2009.10.019 Plasmodium falciparum 2
19879765 10.1016/j.bmc.2009.10.019 Staphylococcus aureus 2
19879765 10.1016/j.bmc.2009.10.019 Unchecked 2
19879765 10.1016/j.bmc.2009.10.019 Pichia kudriavzevii 1
19879765 10.1016/j.bmc.2009.10.019 Nakaseomyces glabratus 1
19879765 10.1016/j.bmc.2009.10.019 Mycobacterium intracellulare 1
19879765 10.1016/j.bmc.2009.10.019 Escherichia coli 1
19879765 10.1016/j.bmc.2009.10.019 Candida albicans 1
19879765 10.1016/j.bmc.2009.10.019 Aspergillus fumigatus 1
19879765 10.1016/j.bmc.2009.10.019 Cryptococcus neoformans 1
19879765 10.1016/j.bmc.2009.10.019 SK-MEL 1
19879765 10.1016/j.bmc.2009.10.019 KB 1
19879765 10.1016/j.bmc.2009.10.019 BT-549 1
19879765 10.1016/j.bmc.2009.10.019 Pseudomonas aeruginosa 1
19879765 10.1016/j.bmc.2009.10.019 SK-OV-3 1
19879765 10.1016/j.bmc.2009.10.019 ADMET 1

Data from ChEMBL 36 via Core Engine