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Compound Detail

CHEMBL86016

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COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86016
Phase Preclinical
Structure Type MOL
InChI Key UXUUPZLXRAZGAF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.66
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.83
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 C17H18O6
MW 318.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.19

Activity Summary

IC50 10 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HONE1 cell line
CHEMBL614830
 IC50 6.48 6.48 329.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.39 6.33 404.0 2
DLD-1
CHEMBL614285
 IC50 6.35 6.35 451.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.29 6.235 514.0 2
MCF7
CHEMBL387
 IC50 6.2 6.2 630.0 1
DU-145
CHEMBL613508
 IC50 5.62 5.62 2406.0 1
HA22T cell line
CHEMBL614807
 IC50 5.52 5.52 3027.0 1
COLO 205
CHEMBL614561
 IC50 5.44 5.44 3595.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HONE1 cell line IC50 = 329.0 nM 6.48 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 404.0 nM 6.39 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
DLD-1 IC50 = 451.0 nM 6.35 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 514.0 nM 6.29 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
Molecular identity unknown IC50 = 534.0 nM 6.27 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
MCF7 IC50 = 630.0 nM 6.2 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 666.0 nM 6.18 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364
DU-145 IC50 = 2406.0 nM 5.62 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
HA22T cell line IC50 = 3027.0 nM 5.52 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
COLO 205 IC50 = 3595.0 nM 5.44 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 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