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Compound Detail

CHEMBL611024

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C[C@H]1[C@@H](Oc2cccc(N[C@@H]3[C@H](C)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)c2)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 CHEMBL611024
Phase Preclinical
Structure Type MOL
InChI Key FBJOCQUDHHHWSE-WOKIIMGKSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

641.8
MW (Da)
6.69
ALogP
10
HBA
1
HBD
95.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H51NO9
MW 641.80
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.56

Activity Summary

IC50 5 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.24 8.235 5.8 2
Cryptococcus neoformans
CHEMBL365
 IC50 6.8 6.8 160.0 1
Escherichia coli
CHEMBL354
 IC50 5.07 5.07 8570.0 1
Leishmania donovani
CHEMBL367
 IC50 4.6 4.6 24900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.8 nM 8.24 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 5.9 nM 8.23 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
Cryptococcus neoformans IC50 = 160.0 nM 6.8 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
Escherichia coli IC50 = 8570.0 nM 5.07 Antibacterial activity against Escherichia coli ATCC 35218 by modified CLSI/NCCL... 19879765
Leishmania donovani IC50 = 24900.0 nM 4.6 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 Cryptococcus neoformans 1
19879765 10.1016/j.bmc.2009.10.019 Escherichia coli 1
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 ADMET 1
19879765 10.1016/j.bmc.2009.10.019 Mycobacterium intracellulare 1
19879765 10.1016/j.bmc.2009.10.019 Pseudomonas aeruginosa 1
19879765 10.1016/j.bmc.2009.10.019 Aspergillus fumigatus 1
19879765 10.1016/j.bmc.2009.10.019 Candida albicans 1
19879765 10.1016/j.bmc.2009.10.019 SK-OV-3 1
19879765 10.1016/j.bmc.2009.10.019 BT-549 1
19879765 10.1016/j.bmc.2009.10.019 KB 1
19879765 10.1016/j.bmc.2009.10.019 SK-MEL 1

Data from ChEMBL 36 via Core Engine