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Compound Detail

CHEMBL243205

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CCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OCC)C(=O)C=CC3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243205
Phase Preclinical
Structure Type MOL
InChI Key LVXQBMWGOIRFRS-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.50
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O6
MW 430.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.77

Activity Summary

IC50 18 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.24 6.23 580.0 2
Ehrlich
CHEMBL614641
 IC50 6.24 6.24 580.0 1
A-375
CHEMBL613859
 IC50 5.97 5.9667 1070.0 3
HEp-2
CHEMBL614735
 IC50 5.62 5.62 2390.0 3
A-431
CHEMBL614069
 IC50 4.8 4.8 15900.0 1
MCF7
CHEMBL387
 IC50 4.72 4.72 18950.0 1
HL-60
CHEMBL383
 IC50 4.52 4.52 30000.0 2
K562
CHEMBL385
 IC50 4.4 4.4 40000.0 2
PBMC
CHEMBL613107
 IC50 4.26 4.26 55490.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ehrlich IC50 = 580.0 nM 6.24 Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT a... 18281125
NON-PROTEIN TARGET IC50 = 580.0 nM 6.24 Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay 17400463
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against mouse EAC cells 20615584
A-375 IC50 = 1070.0 nM 5.97 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 17400463
A-375 IC50 = 1070.0 nM 5.97 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 18281125
A-375 IC50 = 1100.0 nM 5.96 Cytotoxicity against human A375 cells 20615584
HEp-2 IC50 = 2390.0 nM 5.62 Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay 17400463
HEp-2 IC50 = 2390.0 nM 5.62 Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay 18281125
HEp-2 IC50 = 2400.0 nM 5.62 Cytotoxicity against human Hep2 cells 20615584
A-431 IC50 = 15900.0 nM 4.8 Cytotoxicity against human A431 cells by MTT assay 18281125
MCF7 IC50 = 18950.0 nM 4.72 Cytotoxicity against human MCF7 cells by MTT assay 18281125
HL-60 IC50 = 30070.0 nM 4.52 Cytotoxicity against human HL60 cells by MTT assay 18281125
HL-60 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HL60 cells 20615584
K562 IC50 = 40160.0 nM 4.4 Cytotoxicity against human K562 cells by MTT assay 18281125
K562 IC50 = 40000.0 nM 4.4 Cytotoxicity against human K562 cells 20615584
PBMC IC50 = 55490.0 nM 4.26 Cytotoxicity against human PBMCs after 24 hrs by MTT assay 17400463
PBMC IC50 = 55490.0 nM 4.26 Cytotoxicity against human PBMC cells after 24 hrs by MTT assay 18281125
PBMC IC50 = 55500.0 nM 4.26 Cytotoxicity against human PBMC 20615584

Literature References

PubMed DOI Target Context # Activities
18281125 10.1016/j.ejmech.2007.11.028 K562 1
20615584 10.1016/j.ejmech.2010.06.021 NON-PROTEIN TARGET 1
20615584 10.1016/j.ejmech.2010.06.021 HL-60 1
20615584 10.1016/j.ejmech.2010.06.021 PBMC 1
20615584 10.1016/j.ejmech.2010.06.021 K562 1
20615584 10.1016/j.ejmech.2010.06.021 HEp-2 1
20615584 10.1016/j.ejmech.2010.06.021 A-375 1
18281125 10.1016/j.ejmech.2007.11.028 A-431 1
18281125 10.1016/j.ejmech.2007.11.028 MCF7 1
17400463 10.1016/j.bmc.2007.03.050 HEp-2 1
18281125 10.1016/j.ejmech.2007.11.028 HL-60 1
18281125 10.1016/j.ejmech.2007.11.028 PBMC 1
18281125 10.1016/j.ejmech.2007.11.028 HEp-2 1
18281125 10.1016/j.ejmech.2007.11.028 A-375 1
18281125 10.1016/j.ejmech.2007.11.028 Ehrlich 1
17400463 10.1016/j.bmc.2007.03.050 A-375 1
17400463 10.1016/j.bmc.2007.03.050 PBMC 1
17400463 10.1016/j.bmc.2007.03.050 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine