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Compound Detail

CHEMBL611027

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C[C@H]1[C@@H](O[C@@H](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)[C@H](O)CO)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 CHEMBL611027
Phase Preclinical
Structure Type MOL
InChI Key OXGCYQBECURCJV-HABHYIEFSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

654.8
MW (Da)
4.16
ALogP
12
HBA
2
HBD
132.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54O12
MW 654.79
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 1.92

Activity Summary

IC50 9 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.93 7.89 11.7 2
Cryptococcus neoformans
CHEMBL365
 IC50 6.28 6.28 530.0 1
Candida albicans
CHEMBL366
 IC50 6.04 6.04 920.0 1
Leishmania donovani
CHEMBL367
 IC50 5.19 5.19 6400.0 1
Escherichia coli
CHEMBL354
 IC50 5.12 5.12 7640.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 5.12 5.12 7640.0 1
Mycobacterium intracellulare
CHEMBL612640
 IC50 4.82 4.82 15270.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.64 4.64 22910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.7 nM 7.93 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 14.0 nM 7.85 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
Cryptococcus neoformans IC50 = 530.0 nM 6.28 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
Candida albicans IC50 = 920.0 nM 6.04 Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... 19879765
Leishmania donovani IC50 = 6400.0 nM 5.19 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 19879765
Escherichia coli IC50 = 7640.0 nM 5.12 Antibacterial activity against Escherichia coli ATCC 35218 by modified CLSI/NCCL... 19879765
Aspergillus fumigatus IC50 = 7640.0 nM 5.12 Antifungal activity against Aspergillus fumigatus ATCC 90906 by modified CLSI/NC... 19879765
Mycobacterium intracellulare IC50 = 15270.0 nM 4.82 Antibacterial activity against Mycobacterium intracellular ATCC 23068 by Franzbl... 19879765
Staphylococcus aureus IC50 = 22910.0 nM 4.64 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 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 Staphylococcus aureus 2
19879765 10.1016/j.bmc.2009.10.019 Unchecked 2
19879765 10.1016/j.bmc.2009.10.019 Plasmodium falciparum 2
19879765 10.1016/j.bmc.2009.10.019 Vero 2
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 SK-OV-3 1
19879765 10.1016/j.bmc.2009.10.019 Pseudomonas aeruginosa 1
19879765 10.1016/j.bmc.2009.10.019 ADMET 1
19879765 10.1016/j.bmc.2009.10.019 Nakaseomyces glabratus 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 Candida albicans 1
19879765 10.1016/j.bmc.2009.10.019 Aspergillus fumigatus 1
19879765 10.1016/j.bmc.2009.10.019 Escherichia coli 1
19879765 10.1016/j.bmc.2009.10.019 Mycobacterium intracellulare 1

Data from ChEMBL 36 via Core Engine