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Compound Detail

CHEMBL4541489

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COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)CC2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541489
Phase Preclinical
Structure Type MOL
InChI Key GHCHNEIIGUWODQ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.13
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O5
MW 342.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.60

Activity Summary

IC50 11 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.84 7.83 14.3 2
U2OS
CHEMBL615023
 IC50 7.83 7.83 14.8 1
Unchecked
CHEMBL612545
 IC50 7.74 7.12 18.2 2
CEM-DNR
CHEMBL614547
 IC50 7.12 7.12 76.3 1
CCRF-CEM
CHEMBL382
 IC50 7.02 7.02 96.2 1
A549
CHEMBL392
 IC50 7.02 7.02 96.2 1
K562
CHEMBL385
 IC50 6.95 6.95 112.0 1
BJ
CHEMBL614358
 IC50 6.85 6.85 141.0 1
HUVEC
CHEMBL613979
 IC50 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 14.3 nM 7.84 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
U2OS IC50 = 14.8 nM 7.83 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
HCT-116 IC50 = 15.2 nM 7.82 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
Unchecked IC50 = 18.2 nM 7.74 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
CEM-DNR IC50 = 76.3 nM 7.12 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
A549 IC50 = 96.2 nM 7.02 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 96.2 nM 7.02 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
K562 IC50 = 112.0 nM 6.95 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
BJ IC50 = 141.0 nM 6.85 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 31401010
HUVEC IC50 = 175.0 nM 6.76 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 31401010
Unchecked IC50 = 317.0 nM 6.5 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010

Literature References

PubMed DOI Target Context # Activities
31401010 10.1016/j.bmc.2019.07.048 CCRF-CEM 15
31401010 10.1016/j.bmc.2019.07.048 Unchecked 5
31401010 10.1016/j.bmc.2019.07.048 Tubulin 4
31401010 10.1016/j.bmc.2019.07.048 HCT-116 2
31401010 10.1016/j.bmc.2019.07.048 BJ 1
31401010 10.1016/j.bmc.2019.07.048 HUVEC 1
31401010 10.1016/j.bmc.2019.07.048 A549 1
31401010 10.1016/j.bmc.2019.07.048 U2OS 1
31401010 10.1016/j.bmc.2019.07.048 K562 1
31401010 10.1016/j.bmc.2019.07.048 CEM-DNR 1

Data from ChEMBL 36 via Core Engine