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Compound Detail

CHEMBL87016

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COc1cc(C(=O)c2cccc(N)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87016
Phase Preclinical
Structure Type MOL
InChI Key KNUNJKODSUTCGZ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.53
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.68
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 C16H17NO4
MW 287.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.13

Activity Summary

IC50 10 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.39 6.39 409.0 1
HONE1 cell line
CHEMBL614830
 IC50 6.39 6.39 405.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.25 5.96 563.0 2
MCF7
CHEMBL387
 IC50 6.15 6.15 702.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 5.57 5.475 2676.0 2
DU-145
CHEMBL613508
 IC50 5.37 5.37 4224.0 1
DLD-1
CHEMBL614285
 IC50 5.32 5.32 4801.0 1
HA22T cell line
CHEMBL614807
 IC50 5.25 5.25 5569.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 409.0 nM 6.39 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
HONE1 cell line IC50 = 405.0 nM 6.39 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 563.0 nM 6.25 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
MCF7 IC50 = 702.0 nM 6.15 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 2122.0 nM 5.67 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 2676.0 nM 5.57 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
MES-SA/Dx5 IC50 = 4151.0 nM 5.38 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364
DU-145 IC50 = 4224.0 nM 5.37 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
DLD-1 IC50 = 4801.0 nM 5.32 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
HA22T cell line IC50 = 5569.0 nM 5.25 Cell growth inhibition against HA22T human liver 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