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Compound Detail

CHEMBL4077432

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COc1cc(OC)c2c(=O)c3ccc(O)cc3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077432
Phase Preclinical
Structure Type MOL
InChI Key QZADIOXAXRVOTQ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.67
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12O5
MW 272.26
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.03

Activity Summary

IC50 10 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.07 5.065 8430.0 2
MDA-MB-231
CHEMBL400
 IC50 5.04 5.03 9130.0 2
COLO 320
CHEMBL614257
 IC50 4.99 4.955 10200.0 2
MCF7
CHEMBL387
 IC50 4.95 4.9 11200.0 2
K562
CHEMBL385
 IC50 4.58 4.56 26200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 8430.0 nM 5.07 Synergistic antiproliferative activity against human HepG2 cells at compound to ... 28376372
HepG2 IC50 = 8700.0 nM 5.06 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
MDA-MB-231 IC50 = 9130.0 nM 5.04 Synergistic antiproliferative activity against human MDA-MB-231 cells at compoun... 28376372
MDA-MB-231 IC50 = 9600.0 nM 5.02 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
COLO 320 IC50 = 10200.0 nM 4.99 Synergistic antiproliferative activity against human COLO320 cells at compound t... 28376372
MCF7 IC50 = 11200.0 nM 4.95 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
COLO 320 IC50 = 12100.0 nM 4.92 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372
MCF7 IC50 = 14100.0 nM 4.85 Synergistic antiproliferative activity against human MCF7 cells at compound to D... 28376372
K562 IC50 = 26200.0 nM 4.58 Synergistic antiproliferative activity against human K562 cells at compound to D... 28376372
K562 IC50 = 29100.0 nM 4.54 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372

Literature References

PubMed DOI Target Context # Activities
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 2
28376372 10.1016/j.ejmech.2017.03.068 MCF7 2
28376372 10.1016/j.ejmech.2017.03.068 HepG2 2
28376372 10.1016/j.ejmech.2017.03.068 K562 2
28376372 10.1016/j.ejmech.2017.03.068 COLO 320 2

Data from ChEMBL 36 via Core Engine