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Compound Detail

CHEMBL1224640

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COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1224640
Phase Preclinical
Structure Type MOL
InChI Key FSSATMWVXDXRTJ-MKICQXMISA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
6.69
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34O5
MW 462.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.47

Activity Summary

IC50 9 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.39 5.39 4040.0 1
K562
CHEMBL385
 IC50 5.32 5.32 4800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 5.12 7220.0 2
MCF7
CHEMBL387
 IC50 4.74 4.74 18200.0 1
OVCAR-3
CHEMBL614213
 IC50 4.52 4.52 30300.0 1
UACC-62
CHEMBL614610
 IC50 4.51 4.51 30600.0 1
NCI-H460
CHEMBL396
 IC50 4.47 4.47 34100.0 1
PC-3
CHEMBL390
 IC50 4.22 4.22 60500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 4040.0 nM 5.39 Antitumor activity against human HT-29 cells after 48 hrs by SRB assay 20696583
K562 IC50 = 4800.0 nM 5.32 Antitumor activity against human K562 cells after 48 hrs by SRB assay 20696583
NON-PROTEIN TARGET IC50 = 7220.0 nM 5.14 Antitumor activity against human NCI/ADR cells after 48 hrs by SRB assay 20696583
NON-PROTEIN TARGET IC50 = 7870.0 nM 5.1 Antitumor activity against human 786-O cells after 48 hrs by SRB assay 20696583
MCF7 IC50 = 18200.0 nM 4.74 Antitumor activity against human MCF7 cells after 48 hrs by SRB assay 20696583
OVCAR-3 IC50 = 30300.0 nM 4.52 Antitumor activity against human OVCAR-3 cells after 48 hrs by SRB assay 20696583
UACC-62 IC50 = 30600.0 nM 4.51 Antitumor activity against human UACC62 cells after 48 hrs by SRB assay 20696583
NCI-H460 IC50 = 34100.0 nM 4.47 Antitumor activity against human NCI-H460 cells after 48 hrs by SRB assay 20696583
PC-3 IC50 = 60500.0 nM 4.22 Antitumor activity against human PC3 cells after 48 hrs by SRB assay 20696583

Literature References

PubMed DOI Target Context # Activities
20696583 10.1016/j.bmc.2010.07.026 NON-PROTEIN TARGET 2
20696583 10.1016/j.bmc.2010.07.026 UACC-62 1
20696583 10.1016/j.bmc.2010.07.026 MCF7 1
20696583 10.1016/j.bmc.2010.07.026 NCI-H460 1
20696583 10.1016/j.bmc.2010.07.026 K562 1
20696583 10.1016/j.bmc.2010.07.026 PC-3 1
20696583 10.1016/j.bmc.2010.07.026 OVCAR-3 1
20696583 10.1016/j.bmc.2010.07.026 HT-29 1
24321865 10.1016/j.ejmech.2013.10.061 ADMET 1
24321865 10.1016/j.ejmech.2013.10.061 RAW264.7 1

Data from ChEMBL 36 via Core Engine