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Compound Detail

CHEMBL244023

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COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244023
Phase Preclinical
Structure Type MOL
InChI Key JKCXONUCRFROOH-BEQMOXJMSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.57
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O7
MW 440.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 4.9
EC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.34 6.34 457.0 2
HT-29
CHEMBL384
 IC50 4.9 4.9 12720.0 1
PC-3
CHEMBL390
 IC50 4.79 4.79 16420.0 1
PANC-1
CHEMBL614139
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 458.0 nM 6.34 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 457.0 nM 6.34 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
HT-29 IC50 = 12720.0 nM 4.9 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 16420.0 nM 4.79 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 18800.0 nM 4.73 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase 1 4
17383883 10.1016/j.bmc.2007.03.022 ADMET 3
20346654 10.1016/j.bmcl.2010.02.089 17-beta-hydroxysteroid dehydrogenase type 3 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
23800686 10.1016/j.bmcl.2013.05.080 11-beta-hydroxysteroid dehydrogenase type 2 2
17383883 10.1016/j.bmc.2007.03.022 HSC-4 1
17383883 10.1016/j.bmc.2007.03.022 HSC-2 1
17383883 10.1016/j.bmc.2007.03.022 HSC-3 1
17383883 10.1016/j.bmc.2007.03.022 HL-60 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
23800686 10.1016/j.bmcl.2013.05.080 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine