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Compound Detail

CHEMBL443598

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C[C@H]1[C@@H](OCC(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)OC(=O)CCC(=O)O)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 CHEMBL443598
Phase Preclinical
Structure Type MOL
InChI Key CECFVUQUCXYIPF-KUCXSYSJSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

724.8
MW (Da)
5.21
ALogP
13
HBA
1
HBD
155.9
PSA (Ų)
0.23
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H56O14
MW 724.84
Aromatic Rings 0
Heavy Atoms 51
NP-Likeness 1.69

Activity Summary

IC50 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.85 5.765 1400.0 2
HUVEC
CHEMBL613979
 IC50 4.34 4.31 45300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... 19084416
Plasmodium falciparum IC50 = 2100.0 nM 5.68 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 19084416
HUVEC IC50 = 45300.0 nM 4.34 Antiangiogenic activity against HUVEC assessed as inhibition of VEGF-induced cel... 19084416
HUVEC IC50 = 45800.0 nM 4.34 Antiangiogenic activity against HUVEC assessed as inhibition of capillary-like s... 19084416
HUVEC IC50 = 56000.0 nM 4.25 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 Mus musculus 3
19084416 10.1016/j.bmc.2008.11.050 HUVEC 3
19084416 10.1016/j.bmc.2008.11.050 HL-60 3
19084416 10.1016/j.bmc.2008.11.050 Plasmodium falciparum 2
19084416 10.1016/j.bmc.2008.11.050 Unchecked 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 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 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine