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

CHEMBL2289484

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
COc1ccc(-c2cc(O)c(-c3ccc(OC)cc3)c(OC)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289484
Phase Preclinical
Structure Type MOL
InChI Key PWJWVNUGXDCMKF-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.76
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O5
MW 366.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.59

Activity Summary

IC50 15 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.17 6.17 670.0 1
MV4-11
CHEMBL613835
 IC50 6.11 6.11 770.0 1
DU-145
CHEMBL613508
 IC50 6.0 6.0 1000.0 1
HCC1954
CHEMBL1075459
 IC50 5.7 5.7 2000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
NCI-H1975
CHEMBL614348
 IC50 5.36 5.36 4400.0 1
NCI-H2228
CHEMBL1075536
 IC50 5.3 5.3 5000.0 1
HL-60
CHEMBL383
 IC50 5.3 5.3 5000.0 1
143B
CHEMBL614508
 IC50 5.11 5.11 7700.0 1
K562
CHEMBL385
 IC50 5.05 5.05 8900.0 1
A673
CHEMBL614517
 IC50 5.05 5.05 8900.0 1
A549
CHEMBL392
 IC50 5.01 5.01 9700.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9800.0 1
MKN-45
CHEMBL614354
 IC50 4.92 4.92 12000.0 1
MCF7
CHEMBL387
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 670.0 nM 6.17 Cytotoxicity against human MDA-MB-468 cells measured after 72 hrs by Celltiter-G... 31820976
MV4-11 IC50 = 770.0 nM 6.11 Cytotoxicity against human MV4-11 cells measured after 72 hrs by Celltiter-Glo a... 31820976
DU-145 IC50 = 1000.0 nM 6.0 Cytotoxicity against human DU145 cells measured after 72 hrs by Celltiter-Glo as... 31820976
HCC1954 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HCC1954 cells measured after 72 hrs by Celltiter-Glo ... 31820976
MDA-MB-231 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MDA-MB-231 cells measured after 72 hrs by Celltiter-G... 31820976
NCI-H1975 IC50 = 4400.0 nM 5.36 Cytotoxicity against human NCI-H1975 cells harboring EGFR double L858R/T790M mut... 31820976
HL-60 IC50 = 5000.0 nM 5.3 Cytotoxicity against human HL60 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
NCI-H2228 IC50 = 5000.0 nM 5.3 Cytotoxicity against human NCI-H2228 cells measured after 72 hrs by Celltiter-Gl... 31820976
143B IC50 = 7700.0 nM 5.11 Cytotoxicity against human 143B cells measured after 72 hrs by Celltiter-Glo ass... 31820976
A673 IC50 = 8900.0 nM 5.05 Cytotoxicity against human A673 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
K562 IC50 = 8900.0 nM 5.05 Cytotoxicity against human K562 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
A549 IC50 = 9700.0 nM 5.01 Cytotoxicity against human A549 cells measured after 72 hrs by Celltiter-Glo ass... 31820976
Unchecked IC50 = 9800.0 nM 5.01 Cytotoxicity against human SPC-A1 cells overexpressing maspin protein measured a... 31820976
MKN-45 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MKN45 cells measured after 72 hrs by Celltiter-Glo as... 31820976
MCF7 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MCF7 cells measured after 72 hrs by Celltiter-Glo ass... 31820976

Literature References

PubMed DOI Target Context # Activities
31820976 10.1021/acs.jnatprod.9b00963 K562 1
31820976 10.1021/acs.jnatprod.9b00963 Hep 3B2 1
31820976 10.1021/acs.jnatprod.9b00963 A-431 1
31820976 10.1021/acs.jnatprod.9b00963 HL-60 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1975 1
31820976 10.1021/acs.jnatprod.9b00963 MDA-MB-468 1
31820976 10.1021/acs.jnatprod.9b00963 B16-F10 1
31820976 10.1021/acs.jnatprod.9b00963 HuCCT-1 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-H1299 1
31820976 10.1021/acs.jnatprod.9b00963 BT-474 1
31820976 10.1021/acs.jnatprod.9b00963 A549 1
23441911 10.1021/jf400718w Radical scavenging activity 1
31820976 10.1021/acs.jnatprod.9b00963 MV4-11 1
31820976 10.1021/acs.jnatprod.9b00963 A673 1
31820976 10.1021/acs.jnatprod.9b00963 NCI-N87 1
23441911 10.1021/jf400718w NON-PROTEIN TARGET 1
23441911 10.1021/jf400718w Fusarium avenaceum 1
23441911 10.1021/jf400718w Fusarium graminearum 1
23441911 10.1021/jf400718w Fusarium culmorum 1
23441911 10.1021/jf400718w Candida albicans 1

Data from ChEMBL 36 via Core Engine