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Compound Detail

CHEMBL4439788

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COc1ccc(C2CCCC2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439788
Phase Preclinical
Structure Type MOL
InChI Key DJMJJPBYLZSEBH-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.48
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.83
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 C21H26O5
MW 358.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.71

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
CCRF-CEM
CHEMBL382
 IC50 6.96 6.96 110.0 1
A549
CHEMBL392
 IC50 6.96 6.96 110.0 1
U2OS
CHEMBL615023
 IC50 6.07 6.07 853.0 1
HCT-116
CHEMBL394
 IC50 5.96 5.89 1110.0 2
Unchecked
CHEMBL612545
 IC50 5.87 5.87 1340.0 2
CEM-DNR
CHEMBL614547
 IC50 5.77 5.77 1710.0 1
HUVEC
CHEMBL613979
 IC50 5.76 5.76 1750.0 1
BJ
CHEMBL614358
 IC50 5.21 5.21 6130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100.0 nM 7.0 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
A549 IC50 = 110.0 nM 6.96 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 110.0 nM 6.96 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
U2OS IC50 = 853.0 nM 6.07 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
HCT-116 IC50 = 1110.0 nM 5.96 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
Unchecked IC50 = 1340.0 nM 5.87 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
Unchecked IC50 = 1340.0 nM 5.87 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010
HCT-116 IC50 = 1500.0 nM 5.82 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
CEM-DNR IC50 = 1710.0 nM 5.77 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
HUVEC IC50 = 1750.0 nM 5.76 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 31401010
BJ IC50 = 6130.0 nM 5.21 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 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 HCT-116 2
31401010 10.1016/j.bmc.2019.07.048 Tubulin 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