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Compound Detail

CHEMBL87982

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

Basic Information

ChEMBL ID CHEMBL87982
Phase Preclinical
Structure Type MOL
InChI Key GGFQQRXTLIJXNY-AATRIKPKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O4
MW 300.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.18

Activity Summary

IC50 9 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.32 7.1667 4.8 3
ADMET
CHEMBL612558
 IC50 6.8 6.8 160.0 1
HepG2
CHEMBL395
 IC50 6.52 6.52 300.0 1
HCT-116
CHEMBL394
 IC50 6.28 6.12 530.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4.8 nM 8.32 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 19135763
ADMET IC50 = 160.0 nM 6.8 Cytotoxicity against human IMR90 cells after 24 hrs by MTT assay 21215623
MCF7 IC50 = 220.0 nM 6.66 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 21215623
HepG2 IC50 = 300.0 nM 6.52 Cytotoxicity against human HepG2 cells after 96 hrs by MTT assay 21497957
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 21497957
HCT-116 IC50 = 530.0 nM 6.28 Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay 21215623
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against mouse Hepa-1c1c7 cells after 24 hrs by MTT assay 21215623
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of bovine brain tubulin by spectrophotometry 19135763
HCT-116 IC50 = 1100.0 nM 5.96 Anticancer activity against human HCT-116 cells assessed as cell growth inhibiti... 32485531

Literature References

PubMed DOI Target Context # Activities
27017113 10.1016/j.bmcl.2016.03.068 NON-PROTEIN TARGET 27
21497957 10.1016/j.ejmech.2011.03.049 MCF7 12
21497957 10.1016/j.ejmech.2011.03.049 HepG2 7
19135763 10.1016/j.ejmech.2008.12.018 Unchecked 3
21497957 10.1016/j.ejmech.2011.03.049 HeLa 2
21215623 10.1016/j.bmcl.2010.12.029 ADMET 2
21215623 10.1016/j.bmcl.2010.12.029 MCF7 2
32485531 10.1016/j.ejmech.2020.112356 HCT-116 1
1875350 10.1021/jm00112a036 A549 1
27017113 10.1016/j.bmcl.2016.03.068 CCRF-CEM 1
21215623 10.1016/j.bmcl.2010.12.029 NAD(P)H dehydrogenase [quinone] 1 1
21215623 10.1016/j.bmcl.2010.12.029 NON-PROTEIN TARGET 1
21215623 10.1016/j.bmcl.2010.12.029 HCT-116 1
19135763 10.1016/j.ejmech.2008.12.018 MCF7 1
17316918 10.1016/j.ejmech.2006.12.012 Unchecked 1
17316918 10.1016/j.ejmech.2006.12.012 NON-PROTEIN TARGET 1
1875350 10.1021/jm00112a036 Tubulin 1
1875350 10.1021/jm00112a036 MLM 1
1875350 10.1021/jm00112a036 SK-MEL-5 1
1875350 10.1021/jm00112a036 HT-29 1

Data from ChEMBL 36 via Core Engine