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Compound Detail

CHEMBL454552

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C[C@H]1[C@H](OCCCCO[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 CHEMBL454552
Phase Preclinical
Structure Type MOL
InChI Key VPDQWAVYXGGNCM-SWTDCUNCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.8
MW (Da)
6.22
ALogP
10
HBA
0
HBD
92.3
PSA (Ų)
0.24
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 C34H54O10
MW 622.80
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.79

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.85 4.8 14100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 14100.0 nM 4.85 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 19084416
Plasmodium falciparum IC50 = 17700.0 nM 4.75 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