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Compound Detail

CHEMBL86236

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COc1cccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86236
Phase Preclinical
Structure Type MOL
InChI Key KZFNHXYYISYETO-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.95
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18O5
MW 302.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

IC50 10 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HONE1 cell line
CHEMBL614830
 IC50 6.47 6.47 338.0 1
COLO 205
CHEMBL614561
 IC50 6.44 6.44 363.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.37 6.255 426.0 2
Molecular identity unknown
CHEMBL612546
 IC50 6.27 6.22 537.0 2
MCF7
CHEMBL387
 IC50 6.13 6.13 749.0 1
HA22T cell line
CHEMBL614807
 IC50 6.13 6.13 732.0 1
DU-145
CHEMBL613508
 IC50 6.1 6.1 790.0 1
DLD-1
CHEMBL614285
 IC50 6.07 6.07 856.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HONE1 cell line IC50 = 338.0 nM 6.47 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
COLO 205 IC50 = 363.0 nM 6.44 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
MES-SA/Dx5 IC50 = 426.0 nM 6.37 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
Molecular identity unknown IC50 = 537.0 nM 6.27 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 669.0 nM 6.17 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 722.0 nM 6.14 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364
HA22T cell line IC50 = 732.0 nM 6.13 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
MCF7 IC50 = 749.0 nM 6.13 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
DU-145 IC50 = 790.0 nM 6.1 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
DLD-1 IC50 = 856.0 nM 6.07 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364

Literature References

PubMed DOI Target Context # Activities
12036364 10.1021/jm010365+ Molecular identity unknown 2
12036364 10.1021/jm010365+ MES-SA/Dx5 2
12036364 10.1021/jm010365+ COLO 205 1
12036364 10.1021/jm010365+ HA22T cell line 1
12036364 10.1021/jm010365+ DLD-1 1
12036364 10.1021/jm010365+ MCF7 1
12036364 10.1021/jm010365+ DU-145 1
12036364 10.1021/jm010365+ HONE1 cell line 1

Data from ChEMBL 36 via Core Engine