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Compound Detail

CHEMBL445526

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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 CHEMBL445526
Phase Preclinical
Structure Type MOL
InChI Key YWDPFBADBFDYTD-SUAYZYQDSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
5.00
ALogP
11
HBA
0
HBD
109.4
PSA (Ų)
0.37
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H50O11
MW 622.75
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.75

Activity Summary

IC50 15 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.28 7.25 5.3 4
KB
CHEMBL398
 IC50 6.62 6.62 240.0 1
BT-549
CHEMBL614072
 IC50 6.62 6.62 240.0 1
SK-MEL
CHEMBL614914
 IC50 6.25 6.25 560.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 6.06 6.06 880.0 1
Pichia kudriavzevii
CHEMBL612841
 IC50 6.06 6.06 880.0 1
Candida albicans
CHEMBL366
 IC50 5.62 5.62 2410.0 1
Leishmania donovani
CHEMBL367
 IC50 5.13 5.055 7400.0 2
HUVEC
CHEMBL613979
 IC50 4.54 4.39 28500.0 2
Aspergillus fumigatus
CHEMBL363
 IC50 4.49 4.49 32120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.3 nM 8.28 Antiplasmodial activity against Plasmodium falciparum D6 infected in RBCs by par... 19879765
Plasmodium falciparum IC50 = 5.8 nM 8.24 Antiplasmodial activity against Plasmodium falciparum W2 infected in RBCs by par... 19879765
BT-549 IC50 = 240.0 nM 6.62 Cytotoxicity against human BT549 cells after 48 hrs by neutral red assay 19879765
KB IC50 = 240.0 nM 6.62 Cytotoxicity against human KB cells after 48 hrs by neutral red assay 19879765
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 19084416
SK-MEL IC50 = 560.0 nM 6.25 Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red assay 19879765
Cryptococcus neoformans IC50 = 880.0 nM 6.06 Antifungal activity against Cryptococcus neoformans ATCC 90113 by modified CLSI/... 19879765
Pichia kudriavzevii IC50 = 880.0 nM 6.06 Antifungal activity against Candida krusei ATCC 6258 by modified CLSI/NCCLS meth... 19879765
Plasmodium falciparum IC50 = 1100.0 nM 5.96 Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... 19084416
Candida albicans IC50 = 2410.0 nM 5.62 Antifungal activity against Candida albicans ATCC 90028 by modified CLSI/NCCLS m... 19879765
Leishmania donovani IC50 = 7400.0 nM 5.13 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 19879765
Leishmania donovani IC50 = 10400.0 nM 4.98 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 19084416
HUVEC IC50 = 28500.0 nM 4.54 Antiangiogenic activity against HUVEC assessed as inhibition of VEGF-induced cel... 19084416
Aspergillus fumigatus IC50 = 32120.0 nM 4.49 Antifungal activity against Aspergillus fumigatus ATCC 90906 by modified CLSI/NC... 19879765
HUVEC IC50 = 57000.0 nM 4.24 Antiangiogenic activity against HUVEC assessed as growth inhibition by NCI antia... 19084416

Literature References

PubMed DOI Target Context # Activities
19084416 10.1016/j.bmc.2008.11.050 HUVEC 3
19084416 10.1016/j.bmc.2008.11.050 Plasmodium falciparum 2
19879765 10.1016/j.bmc.2009.10.019 Unchecked 2
19879765 10.1016/j.bmc.2009.10.019 Leishmania donovani 2
19879765 10.1016/j.bmc.2009.10.019 Plasmodium falciparum 2
19084416 10.1016/j.bmc.2008.11.050 NON-PROTEIN TARGET 2
19879765 10.1016/j.bmc.2009.10.019 Staphylococcus aureus 2
19879765 10.1016/j.bmc.2009.10.019 Vero 2
19084416 10.1016/j.bmc.2008.11.050 Leishmania donovani 2
19084416 10.1016/j.bmc.2008.11.050 Unchecked 2
19084416 10.1016/j.bmc.2008.11.050 K562 1
19084416 10.1016/j.bmc.2008.11.050 CCRF-CEM 1
19084416 10.1016/j.bmc.2008.11.050 SR 1
19084416 10.1016/j.bmc.2008.11.050 A549 1
19084416 10.1016/j.bmc.2008.11.050 EKVX 1
19084416 10.1016/j.bmc.2008.11.050 HOP-62 1
19084416 10.1016/j.bmc.2008.11.050 HOP-92 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H226 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H322M 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H460 1

Data from ChEMBL 36 via Core Engine