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Compound Detail

CHEMBL611026

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

Basic Information

ChEMBL ID CHEMBL611026
Phase Preclinical
Structure Type MOL
InChI Key KZGRVZSNLUMWCC-XKYNIAOTSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

620.8
MW (Da)
5.99
ALogP
10
HBA
0
HBD
92.3
PSA (Ų)
0.26
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 C34H52O10
MW 620.78
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.97

Activity Summary

IC50 9 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.62 7.605 24.2 2
KB
CHEMBL398
 IC50 6.57 6.57 270.0 1
Candida albicans
CHEMBL366
 IC50 5.84 5.84 1450.0 1
BT-549
CHEMBL614072
 IC50 5.59 5.59 2580.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 5.19 5.19 6440.0 1
SK-MEL
CHEMBL614914
 IC50 4.89 4.89 12930.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 4.79 4.79 16110.0 1
Leishmania donovani
CHEMBL367
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 24.2 nM 7.62 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 25.8 nM 7.59 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
KB IC50 = 270.0 nM 6.57 Cytotoxicity against human KB cells after 48 hrs by neutral red assay 19879765
Candida albicans IC50 = 1450.0 nM 5.84 Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... 19879765
BT-549 IC50 = 2580.0 nM 5.59 Cytotoxicity against human BT549 cells after 48 hrs by neutral red assay 19879765
Cryptococcus neoformans IC50 = 6440.0 nM 5.19 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
SK-MEL IC50 = 12930.0 nM 4.89 Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red assay 19879765
Aspergillus fumigatus IC50 = 16110.0 nM 4.79 Antifungal activity against Aspergillus fumigatus ATCC 90906 by modified CLSI/NC... 19879765
Leishmania donovani IC50 = 20900.0 nM 4.68 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 Aspergillus fumigatus 1
19879765 10.1016/j.bmc.2009.10.019 SK-MEL 1
19879765 10.1016/j.bmc.2009.10.019 Cryptococcus neoformans 1
19879765 10.1016/j.bmc.2009.10.019 BT-549 1
19879765 10.1016/j.bmc.2009.10.019 Candida albicans 1
19879765 10.1016/j.bmc.2009.10.019 KB 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 Mycobacterium intracellulare 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 SK-OV-3 1
19879765 10.1016/j.bmc.2009.10.019 ADMET 1

Data from ChEMBL 36 via Core Engine