Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL419378

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(/C=C/c2ccc(OC)c(O)c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419378
Phase Preclinical
Structure Type MOL
InChI Key UQIWTPQGJCCTPA-SNAWJCMRSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.59
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18O4
MW 286.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.45

Activity Summary

IC50 16 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.82 6.82 150.0 1
NIH3T3
CHEMBL614822
 IC50 6.7 6.69 200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.68 6.455 210.0 4
DLD-1
CHEMBL614285
 IC50 6.68 6.68 210.0 1
A549
CHEMBL392
 IC50 6.6 6.6 250.0 1
MCF7
CHEMBL387
 IC50 6.29 6.29 510.0 1
HL-60
CHEMBL383
 IC50 6.16 6.16 700.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.26 5.26 5480.0 2
Ribosyldihydronicotinamide dehydrogenase [quinone]
CHEMBL3959
 IC50 4.82 4.82 15000.0 1
Mus musculus
CHEMBL375
 IC50 4.64 4.64 23000.0 1
NAD(P)H dehydrogenase [quinone] 1
CHEMBL3623
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 150.0 nM 6.82 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 210.0 nM 6.68 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 210.0 nM 6.68 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 250.0 nM 6.6 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 510.0 nM 6.29 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
HL-60 IC50 = 700.0 nM 6.16 In vitro inhibitory concentration against proliferation of HL60 cells 12877593
NON-PROTEIN TARGET IC50 = 830.0 nM 6.08 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5490.0 nM 5.26 Inhibition of human 5-LOX expressed in Escherichia coli BL21 using arachidonic a... 31351395
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5480.0 nM 5.26 Inhibition of 5-LOX in human PMNL cells assessed as A23187-stimulated LTB4 produ... 31351395
Ribosyldihydronicotinamide dehydrogenase [quinone] IC50 = 15000.0 nM 4.82 Inhibition of human recombinant NQO2 21074425
Mus musculus IC50 = 23000.0 nM 4.64 Compound was tested for inhibitory activity against nitric oxide production in L... 10714491
NAD(P)H dehydrogenase [quinone] 1 IC50 = 80000.0 nM 4.1 Inhibition of human recombinant NQO1 21074425

Literature References

PubMed DOI Target Context # Activities
22749392 10.1016/j.ejmech.2012.06.015 NON-PROTEIN TARGET 4
3598597 10.1021/np50049a006 NON-PROTEIN TARGET 3
12877593 10.1021/jm030785u HL-60 2
22749392 10.1016/j.ejmech.2012.06.015 A549 2
31351395 10.1016/j.ejmech.2019.07.033 Polyunsaturated fatty acid 5-lipoxygenase 2
10714491 10.1016/s0960-894x(99)00702-7 Mus musculus 1
3598597 10.1021/np50049a006 Artemia salina 1
3598597 10.1021/np50049a006 Agrobacterium tumefaciens 1
21074425 10.1016/j.bmcl.2010.10.070 NAD(P)H dehydrogenase [quinone] 1 1
21074425 10.1016/j.bmcl.2010.10.070 Ribosyldihydronicotinamide dehydrogenase [quinone] 1
21803587 10.1016/j.bmc.2011.07.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 MCF7 1
22749392 10.1016/j.ejmech.2012.06.015 DLD-1 1
22749392 10.1016/j.ejmech.2012.06.015 A2780 1
31351395 10.1016/j.ejmech.2019.07.033 H9c2 1

Data from ChEMBL 36 via Core Engine