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Compound Detail

CHEMBL4573300

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COc1ccc(C2CCCCC2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573300
Phase Preclinical
Structure Type MOL
InChI Key UQCIIGQMKVSWIN-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.87
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 C22H28O5
MW 372.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.66

Activity Summary

IC50 11 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.74 6.74 183.0 1
A549
CHEMBL392
 IC50 6.74 6.74 183.0 1
K562
CHEMBL385
 IC50 6.7 6.7 199.0 1
HCT-116
CHEMBL394
 IC50 6.0 5.945 1010.0 2
U2OS
CHEMBL615023
 IC50 5.79 5.79 1630.0 1
HUVEC
CHEMBL613979
 IC50 5.74 5.74 1840.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.49 2150.0 2
CEM-DNR
CHEMBL614547
 IC50 5.51 5.51 3120.0 1
BJ
CHEMBL614358
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 183.0 nM 6.74 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 183.0 nM 6.74 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
K562 IC50 = 199.0 nM 6.7 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
HCT-116 IC50 = 1010.0 nM 6.0 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
HCT-116 IC50 = 1280.0 nM 5.89 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
U2OS IC50 = 1630.0 nM 5.79 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
HUVEC IC50 = 1840.0 nM 5.74 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 31401010
Unchecked IC50 = 2150.0 nM 5.67 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010
CEM-DNR IC50 = 3120.0 nM 5.51 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
Unchecked IC50 = 4940.0 nM 5.31 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
BJ IC50 = 19200.0 nM 4.72 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