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Compound Detail

CHEMBL431388

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COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431388
Phase Preclinical
Structure Type MOL
InChI Key GGZQGMKOFKNKQN-UHFFFAOYSA-N
15
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
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 -0.07

Activity Summary

IC50 18 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.43 7.43 37.0 1
MCF7
CHEMBL387
 IC50 6.8 6.515 160.0 2
HONE1 cell line
CHEMBL614830
 IC50 6.7 6.7 201.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.58 6.495 264.0 2
HL-60
CHEMBL383
 IC50 6.57 6.57 270.0 1
HT-29
CHEMBL384
 IC50 6.54 6.54 290.0 1
COLO 205
CHEMBL614561
 IC50 6.48 6.48 328.0 1
DU-145
CHEMBL613508
 IC50 6.43 6.43 372.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.41 6.345 394.0 2
DLD-1
CHEMBL614285
 IC50 6.35 6.35 449.0 1
HA22T cell line
CHEMBL614807
 IC50 6.3 6.3 506.0 1
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
A549
CHEMBL392
 IC50 5.51 5.51 3100.0 1
Tubulin
CHEMBL2095182
 IC50 5.13 5.13 7413.1 1
Bos taurus
CHEMBL613489
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 37.0 nM 7.43 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 19647439
MCF7 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 19135763
HONE1 cell line IC50 = 201.0 nM 6.7 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 264.0 nM 6.58 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
HL-60 IC50 = 270.0 nM 6.57 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 19647439
HT-29 IC50 = 290.0 nM 6.54 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 19647439
COLO 205 IC50 = 328.0 nM 6.48 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
DU-145 IC50 = 372.0 nM 6.43 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
MES-SA/Dx5 IC50 = 394.0 nM 6.41 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 394.0 nM 6.41 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
DLD-1 IC50 = 449.0 nM 6.35 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
HA22T cell line IC50 = 506.0 nM 6.3 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 523.0 nM 6.28 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
MCF7 IC50 = 586.0 nM 6.23 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of bovine brain tubulin by spectrophotometry 19135763
A549 IC50 = 3100.0 nM 5.51 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 19647439
Bos taurus IC50 = 7400.0 nM 5.13 Inhibition of tubulin polymerization 1613753
Tubulin IC50 = 7413.1 nM 5.13 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
19135763 10.1016/j.ejmech.2008.12.018 Unchecked 3
12036364 10.1021/jm010365+ Molecular identity unknown 2
12036364 10.1021/jm010365+ MES-SA/Dx5 2
12036364 10.1021/jm010365+ MCF7 1
- 10.1007/s00044-012-0327-0 Tubulin 1
19647439 10.1016/j.bmc.2009.07.012 HL-60 1
19647439 10.1016/j.bmc.2009.07.012 A549 1
19647439 10.1016/j.bmc.2009.07.012 HeLa 1
19647439 10.1016/j.bmc.2009.07.012 HT-29 1
19135763 10.1016/j.ejmech.2008.12.018 MCF7 1
12036364 10.1021/jm010365+ HONE1 cell line 1
12036364 10.1021/jm010365+ DU-145 1
1613753 10.1021/jm00090a021 A549 1
12036364 10.1021/jm010365+ DLD-1 1
12036364 10.1021/jm010365+ HA22T cell line 1
12036364 10.1021/jm010365+ COLO 205 1
1613753 10.1021/jm00090a021 Bos taurus 1
1613753 10.1021/jm00090a021 MLM 1
1613753 10.1021/jm00090a021 SK-MEL-5 1
1613753 10.1021/jm00090a021 HT-29 1

Data from ChEMBL 36 via Core Engine