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Compound Detail

CHEMBL598465

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

Basic Information

ChEMBL ID CHEMBL598465
Phase Preclinical
Structure Type MOL
InChI Key LXUNIDXTIPXACV-FIFLTTCUSA-N
13
Targets
15
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O5
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.55

Activity Summary

IC50 15 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
8505C
CHEMBL1075387
 IC50 6.0 6.0 1000.0 1
GCIY
CHEMBL2366234
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
PC-3
CHEMBL390
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 3
G-361
CHEMBL614036
 IC50 6.0 6.0 1000.0 1
Huh-7
CHEMBL614039
 IC50 6.0 6.0 1000.0 1
A-431
CHEMBL614069
 IC50 6.0 6.0 1000.0 1
DLD-1
CHEMBL614285
 IC50 6.0 6.0 1000.0 1
ACHN
CHEMBL614519
 IC50 6.0 6.0 1000.0 1
HuCCT-1
CHEMBL614581
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GCIY IC50 = 1000.0 nM 6.0 Antiproliferative activity against human GCIY cells assessed as cell growth inhi... 32172081
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SH-10-TC cells assessed as cell growth ... 32172081
HCT-116 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 32172081
DLD-1 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human DLD-1 cells assessed as cell growth inh... 32172081
A549 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 32172081
ACHN IC50 = 1000.0 nM 6.0 Antiproliferative activity against human ACHN cells assessed as cell growth inhi... 32172081
Huh-7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human Huh-7 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human OVK18 cells assessed as cell growth inh... 32172081
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 32172081
A-431 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A-431 cells assessed as cell growth inh... 32172081
HuCCT-1 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HuCCT-1 cells assessed as cell growth i... 32172081
8505C IC50 = 1000.0 nM 6.0 Antiproliferative activity against human 8505C cells assessed as cell growth inh... 32172081
G-361 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human G-361 cells assessed as cell growth inh... 32172081
PC-3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... 32172081
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PK-1 cells assessed as cell growth inhi... 32172081

Literature References

PubMed DOI Target Context # Activities
32172081 10.1016/j.ejmech.2020.112177 Unchecked 3
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
32172081 10.1016/j.ejmech.2020.112177 GCIY 1
32172081 10.1016/j.ejmech.2020.112177 HCT-116 1
32172081 10.1016/j.ejmech.2020.112177 DLD-1 1
32172081 10.1016/j.ejmech.2020.112177 A549 1
32172081 10.1016/j.ejmech.2020.112177 ACHN 1
32172081 10.1016/j.ejmech.2020.112177 Huh-7 1
32172081 10.1016/j.ejmech.2020.112177 MCF7 1
32172081 10.1016/j.ejmech.2020.112177 A-431 1
32172081 10.1016/j.ejmech.2020.112177 HuCCT-1 1
32172081 10.1016/j.ejmech.2020.112177 8505C 1
32172081 10.1016/j.ejmech.2020.112177 G-361 1
32172081 10.1016/j.ejmech.2020.112177 PC-3 1

Data from ChEMBL 36 via Core Engine