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Compound Detail

CHEMBL4516037

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COc1ccc(C2CCC2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516037
Phase Preclinical
Structure Type MOL
InChI Key TVVULHQQZQSLNZ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.09
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 C20H24O5
MW 344.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.78

Activity Summary

IC50 11 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.57 8.57 2.7 1
CCRF-CEM
CHEMBL382
 IC50 8.5 8.5 3.2 1
A549
CHEMBL392
 IC50 8.5 8.5 3.2 1
BJ
CHEMBL614358
 IC50 6.86 6.86 137.0 1
U2OS
CHEMBL615023
 IC50 6.38 6.38 415.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.18 430.0 2
HCT-116
CHEMBL394
 IC50 6.32 6.295 477.0 2
CEM-DNR
CHEMBL614547
 IC50 5.82 5.82 1530.0 1
HUVEC
CHEMBL613979
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2.67 nM 8.57 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
A549 IC50 = 3.17 nM 8.5 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 3.17 nM 8.5 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
BJ IC50 = 137.0 nM 6.86 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 31401010
U2OS IC50 = 415.0 nM 6.38 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
Unchecked IC50 = 430.0 nM 6.37 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010
HCT-116 IC50 = 477.0 nM 6.32 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
HCT-116 IC50 = 535.0 nM 6.27 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
Unchecked IC50 = 1030.0 nM 5.99 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
CEM-DNR IC50 = 1530.0 nM 5.82 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
HUVEC IC50 = 1600.0 nM 5.8 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 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