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Compound Detail

CHEMBL593922

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C[C@H]1[C@@H](OCC(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 CHEMBL593922
Phase Preclinical
Structure Type MOL
InChI Key OWMLCUDUBMKZIQ-SUAYZYQDSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
4.80
ALogP
11
HBA
1
HBD
112.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H52O11
MW 624.77
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.82

Activity Summary

IC50 9 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.42 8.185 3.8 2
KB
CHEMBL398
 IC50 6.58 6.58 260.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 6.5 6.5 320.0 1
Pichia kudriavzevii
CHEMBL612841
 IC50 6.4 6.4 400.0 1
BT-549
CHEMBL614072
 IC50 6.32 6.32 480.0 1
Candida albicans
CHEMBL366
 IC50 6.1 6.1 800.0 1
SK-MEL
CHEMBL614914
 IC50 5.1 5.1 8000.0 1
Leishmania donovani
CHEMBL367
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.8 nM 8.42 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 11.2 nM 7.95 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
KB IC50 = 260.0 nM 6.58 Cytotoxicity against human KB cells after 48 hrs by neutral red assay 19879765
Cryptococcus neoformans IC50 = 320.0 nM 6.5 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
Pichia kudriavzevii IC50 = 400.0 nM 6.4 Antifungal activity against Candida krusei ATCC 6258 by modified CLSI/NCCLS meth... 19879765
BT-549 IC50 = 480.0 nM 6.32 Cytotoxicity against human BT549 cells after 48 hrs by neutral red assay 19879765
Candida albicans IC50 = 800.0 nM 6.1 Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... 19879765
SK-MEL IC50 = 8000.0 nM 5.1 Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red assay 19879765
Leishmania donovani IC50 = 12800.0 nM 4.89 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 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 Staphylococcus aureus 2
19879765 10.1016/j.bmc.2009.10.019 Plasmodium falciparum 2
19879765 10.1016/j.bmc.2009.10.019 Unchecked 2
19879765 10.1016/j.bmc.2009.10.019 SK-MEL 1
19879765 10.1016/j.bmc.2009.10.019 Candida albicans 1
19879765 10.1016/j.bmc.2009.10.019 BT-549 1
19879765 10.1016/j.bmc.2009.10.019 Pichia kudriavzevii 1
19879765 10.1016/j.bmc.2009.10.019 Cryptococcus neoformans 1
19879765 10.1016/j.bmc.2009.10.019 KB 1
19879765 10.1016/j.bmc.2009.10.019 Pseudomonas aeruginosa 1
19879765 10.1016/j.bmc.2009.10.019 Escherichia coli 1
19879765 10.1016/j.bmc.2009.10.019 Mycobacterium intracellulare 1
19879765 10.1016/j.bmc.2009.10.019 Aspergillus fumigatus 1
19879765 10.1016/j.bmc.2009.10.019 Nakaseomyces glabratus 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