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Compound Detail

CHEMBL505741

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C[C@H]1[C@@H](OCC(O)CO[C@@H]2C[C@@H]3CC[C@@H](C)[C@@H]4CC[C@@]5(C)OO[C@@]34[C@H](O2)O5)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 CHEMBL505741
Phase Preclinical
Structure Type MOL
InChI Key WMQKSJCXJIBIIT-KXOHHESVSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
4.55
ALogP
11
HBA
1
HBD
112.5
PSA (Ų)
0.43
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 C32H50O11
MW 610.74
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.14

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.52 6.22 300.0 2
HUVEC
CHEMBL613979
 IC50 5.75 4.79 1800.0 3
Leishmania donovani
CHEMBL367
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... 19084416
Plasmodium falciparum IC50 = 1200.0 nM 5.92 Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... 19084416
HUVEC IC50 = 1800.0 nM 5.75 Antiangiogenic activity against HUVEC assessed as inhibition of VEGF-induced cel... 19084416
Leishmania donovani IC50 = 5000.0 nM 5.3 Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... 19084416
HUVEC IC50 = 30800.0 nM 4.51 Antiangiogenic activity against HUVEC assessed as inhibition of capillary-like s... 19084416
HUVEC IC50 = 77000.0 nM 4.11 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 HL-60 5
19084416 10.1016/j.bmc.2008.11.050 Mus musculus 4
19084416 10.1016/j.bmc.2008.11.050 HUVEC 3
19084416 10.1016/j.bmc.2008.11.050 NON-PROTEIN TARGET 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 Plasmodium falciparum 2
19084416 10.1016/j.bmc.2008.11.050 Vero 1
19084416 10.1016/j.bmc.2008.11.050 CCRF-CEM 1
19084416 10.1016/j.bmc.2008.11.050 K562 1
19084416 10.1016/j.bmc.2008.11.050 MOLT-4 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-H23 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