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Compound Detail

CHEMBL471973

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O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471973
Phase Preclinical
Structure Type MOL
InChI Key LDBPIZIYTBIRPM-VQHVLOKHSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.72
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12O4
MW 256.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.48

Activity Summary

IC50 12 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.97 4.42 10780.0 3
Radical scavenging activity
CHEMBL613712
 IC50 4.9 4.9 12500.0 1
HeLa
CHEMBL399
 IC50 4.53 4.53 29840.0 1
BeWo
CHEMBL614525
 IC50 4.51 4.51 30700.0 1
Bel-7402
CHEMBL614279
 IC50 4.35 4.35 44300.0 1
HepG2
CHEMBL395
 IC50 4.29 4.29 50820.0 1
SiHa
CHEMBL612542
 IC50 4.28 4.28 52260.0 1
LNCaP
CHEMBL612518
 IC50 4.18 4.18 65900.0 1
A549
CHEMBL392
 IC50 4.12 4.12 75900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MCF7 cells by MTT assay 18952420
NON-PROTEIN TARGET IC50 = 10780.0 nM 4.97 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
Radical scavenging activity IC50 = 12500.0 nM 4.9 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 24080105
HeLa IC50 = 29840.0 nM 4.53 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
BeWo IC50 = 30700.0 nM 4.51 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
Bel-7402 IC50 = 44300.0 nM 4.35 Cytotoxicity against human Bel7402 cells by MTT assay 18952420
HepG2 IC50 = 50820.0 nM 4.29 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
SiHa IC50 = 52260.0 nM 4.28 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 56560.0 nM 4.25 Cytotoxicity against human BCG823 cells by MTT assay 18952420
LNCaP IC50 = 65900.0 nM 4.18 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 24080105
A549 IC50 = 75900.0 nM 4.12 Cytotoxicity against human A549 cells by MTT assay 18952420
NON-PROTEIN TARGET IC50 = 90270.0 nM 4.04 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837

Literature References

PubMed DOI Target Context # Activities
24080105 10.1016/j.bmc.2013.08.057 LNCaP 2
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
18952420 10.1016/j.bmcl.2008.10.046 Human immunodeficiency virus type 1 integrase 1
18952420 10.1016/j.bmcl.2008.10.046 Bel-7402 1
18952420 10.1016/j.bmcl.2008.10.046 MCF7 1
18952420 10.1016/j.bmcl.2008.10.046 A549 1
18952420 10.1016/j.bmcl.2008.10.046 NON-PROTEIN TARGET 1
24080105 10.1016/j.bmc.2013.08.057 Radical scavenging activity 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1

Data from ChEMBL 36 via Core Engine