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Compound Detail

CHEMBL598509

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COCOc1cc(/C=C/C(=O)/C=C/c2cc(OCOC)cc(OCOC)c2)cc(OCOC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598509
Phase Preclinical
Structure Type MOL
InChI Key WZNSZBNRYKYIQK-KQQUZDAGSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
3.91
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30O9
MW 474.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.20

Activity Summary

IC50 17 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.6 6.3 250.0 2
HUVEC
CHEMBL613979
 IC50 6.4 6.4 400.0 1
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
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
HCT-116 IC50 = 250.0 nM 6.6 Antiproliferative activity against human HCT116 cells assessed as cell growth in... 32172081
HUVEC IC50 = 400.0 nM 6.4 Anti-angiogenesis activity in HUVEC cells 32172081
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PK-1 cells assessed as cell growth inhi... 32172081
PC-3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PC-3 cells assessed as cell growth inhi... 32172081
G-361 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human G-361 cells assessed as cell growth inh... 32172081
8505C IC50 = 1000.0 nM 6.0 Antiproliferative activity against human 8505C 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
A-431 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A-431 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
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human OVK18 cells assessed as cell growth inh... 32172081
Huh-7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human Huh-7 cells assessed as cell growth inh... 32172081
ACHN IC50 = 1000.0 nM 6.0 Antiproliferative activity against human ACHN cells assessed as cell growth inhi... 32172081
A549 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 32172081
DLD-1 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human DLD-1 cells assessed as cell growth inh... 32172081
HCT-116 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 32172081
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human SH-10-TC cells assessed as cell growth ... 32172081
GCIY IC50 = 1000.0 nM 6.0 Antiproliferative activity against human GCIY cells assessed as cell growth inhi... 32172081

Literature References

PubMed DOI Target Context # Activities
32172081 10.1016/j.ejmech.2020.112177 Unchecked 3
24900207 10.1021/ml1000454 Far upstream element-binding protein 2 2
32172081 10.1016/j.ejmech.2020.112177 HCT-116 2
32172081 10.1016/j.ejmech.2020.112177 ACHN 1
32172081 10.1016/j.ejmech.2020.112177 HUVEC 1
32172081 10.1016/j.ejmech.2020.112177 PC-3 1
32172081 10.1016/j.ejmech.2020.112177 G-361 1
32172081 10.1016/j.ejmech.2020.112177 8505C 1
32172081 10.1016/j.ejmech.2020.112177 HuCCT-1 1
32172081 10.1016/j.ejmech.2020.112177 A-431 1
32172081 10.1016/j.ejmech.2020.112177 MCF7 1
32172081 10.1016/j.ejmech.2020.112177 Huh-7 1
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
32172081 10.1016/j.ejmech.2020.112177 A549 1
32172081 10.1016/j.ejmech.2020.112177 DLD-1 1
32172081 10.1016/j.ejmech.2020.112177 GCIY 1
24900207 10.1021/ml1000454 HCT-116 1

Data from ChEMBL 36 via Core Engine