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Compound Detail

CHEMBL242992

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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C=CC3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242992
Phase Preclinical
Structure Type MOL
InChI Key PEHFVNNNUFIZPR-UHFFFAOYSA-N
10
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.72
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O6
MW 402.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.10

Activity Summary

IC50 18 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.7 6.7 200.0 3
HEp-2
CHEMBL614735
 IC50 6.41 6.4067 390.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 6.175 650.0 2
Ehrlich
CHEMBL614641
 IC50 6.19 6.19 650.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1
NFF
CHEMBL614198
 IC50 4.59 4.59 25700.0 1
A-431
CHEMBL614069
 IC50 4.55 4.55 28170.0 1
MCF7
CHEMBL387
 IC50 4.33 4.33 46420.0 1
PBMC
CHEMBL613107
 IC50 4.27 4.27 53260.0 3
HL-60
CHEMBL383
 IC50 4.19 4.19 64000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 18281125
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells 20615584
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells after 24 hrs by MTT assay 17400463
HEp-2 IC50 = 390.0 nM 6.41 Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay 17400463
HEp-2 IC50 = 390.0 nM 6.41 Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay 18281125
HEp-2 IC50 = 400.0 nM 6.4 Cytotoxicity against human Hep2 cells 20615584
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay 17400463
Ehrlich IC50 = 650.0 nM 6.19 Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT a... 18281125
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Cytotoxicity against mouse EAC cells 20615584
Unchecked IC50 = 800.0 nM 6.1 Antiproliferative activity against mouse NS-1 cells assessed as reduction in cel... 33314932
NFF IC50 = 25700.0 nM 4.59 Cytotoxicity against human NFF cells assessed as reduction in cell viability aft... 33314932
A-431 IC50 = 28170.0 nM 4.55 Cytotoxicity against human A431 cells by MTT assay 18281125
MCF7 IC50 = 46420.0 nM 4.33 Cytotoxicity against human MCF7 cells by MTT assay 18281125
PBMC IC50 = 53260.0 nM 4.27 Cytotoxicity against human PBMCs after 24 hrs by MTT assay 17400463
PBMC IC50 = 53260.0 nM 4.27 Cytotoxicity against human PBMC cells after 24 hrs by MTT assay 18281125
PBMC IC50 = 53300.0 nM 4.27 Cytotoxicity against human PBMC 20615584
HL-60 IC50 = 64140.0 nM 4.19 Cytotoxicity against human HL60 cells by MTT assay 18281125
HL-60 IC50 = 64000.0 nM 4.19 Cytotoxicity against human HL60 cells 20615584

Literature References

PubMed DOI Target Context # Activities
18281125 10.1016/j.ejmech.2007.11.028 Ehrlich 4
18281125 10.1016/j.ejmech.2007.11.028 Mus musculus 3
33314932 10.1021/acs.jnatprod.0c00800 Unchecked 2
18281125 10.1016/j.ejmech.2007.11.028 K562 1
33314932 10.1021/acs.jnatprod.0c00800 NFF 1
20615584 10.1016/j.ejmech.2010.06.021 HL-60 1
20615584 10.1016/j.ejmech.2010.06.021 NON-PROTEIN TARGET 1
20615584 10.1016/j.ejmech.2010.06.021 K562 1
20615584 10.1016/j.ejmech.2010.06.021 PBMC 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
17400463 10.1016/j.bmc.2007.03.050 A-375 1
17400463 10.1016/j.bmc.2007.03.050 PBMC 1

Data from ChEMBL 36 via Core Engine