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Compound Detail

CHEMBL4546822

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COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)CCCC2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4546822
Phase Preclinical
Structure Type MOL
InChI Key CHLBATPBDFHWOZ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.91
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.78
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 C22H26O5
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.54

Activity Summary

IC50 11 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.38 5.38 4140.0 1
CCRF-CEM
CHEMBL382
 IC50 5.36 5.36 4410.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4410.0 1
U2OS
CHEMBL615023
 IC50 4.38 4.38 42200.0 1
Unchecked
CHEMBL612545
 IC50 4.34 4.175 45600.0 2
CEM-DNR
CHEMBL614547
 IC50 4.26 4.26 54300.0 1
HCT-116
CHEMBL394
 IC50 4.23 4.23 58700.0 2
HUVEC
CHEMBL613979
 IC50 4.0 4.0 99800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4140.0 nM 5.38 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
A549 IC50 = 4410.0 nM 5.36 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 4410.0 nM 5.36 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
U2OS IC50 = 42200.0 nM 4.38 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
Unchecked IC50 = 45600.0 nM 4.34 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010
CEM-DNR IC50 = 54300.0 nM 4.26 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
HCT-116 IC50 = 58900.0 nM 4.23 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
HCT-116 IC50 = 58700.0 nM 4.23 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
Unchecked IC50 = 98000.0 nM 4.01 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
HUVEC IC50 = 99800.0 nM 4.0 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