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Compound Detail

CHEMBL444211

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C[C@H]1[C@H](OCCO[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 CHEMBL444211
Phase Preclinical
Structure Type MOL
InChI Key ROQIHFFCAPNSHV-DJTOQSIXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

594.7
MW (Da)
5.44
ALogP
10
HBA
0
HBD
92.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H50O10
MW 594.74
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.66 4.58 21900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 21900.0 nM 4.66 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 19084416
Plasmodium falciparum IC50 = 31900.0 nM 4.5 Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... 19084416

Literature References

PubMed DOI Target Context # Activities
19084416 10.1016/j.bmc.2008.11.050 Unchecked 2
19084416 10.1016/j.bmc.2008.11.050 Plasmodium falciparum 2
19084416 10.1016/j.bmc.2008.11.050 NON-PROTEIN TARGET 2
19084416 10.1016/j.bmc.2008.11.050 T47D 1
19084416 10.1016/j.bmc.2008.11.050 HCC 2998 1
19084416 10.1016/j.bmc.2008.11.050 COLO 205 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H522 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H460 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H322M 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H23 1
19084416 10.1016/j.bmc.2008.11.050 NCI-H226 1
19084416 10.1016/j.bmc.2008.11.050 HOP-92 1
19084416 10.1016/j.bmc.2008.11.050 HOP-62 1
19084416 10.1016/j.bmc.2008.11.050 EKVX 1
19084416 10.1016/j.bmc.2008.11.050 A549 1
19084416 10.1016/j.bmc.2008.11.050 SR 1
19084416 10.1016/j.bmc.2008.11.050 MOLT-4 1
19084416 10.1016/j.bmc.2008.11.050 K562 1
19084416 10.1016/j.bmc.2008.11.050 HL-60 1
19084416 10.1016/j.bmc.2008.11.050 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine