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Compound Detail

CHEMBL482353

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O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482353
Phase Preclinical
Structure Type MOL
InChI Key GONMLSWFZFPACZ-UXBLZVDNSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.87
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.33
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 C19H14O4
MW 306.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.40

Activity Summary

IC50 10 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BeWo
CHEMBL614525
 IC50 6.44 6.44 360.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 4.68 3400.0 3
HeLa
CHEMBL399
 IC50 5.09 5.09 8040.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12800.0 1
HepG2
CHEMBL395
 IC50 4.83 4.83 14770.0 1
SiHa
CHEMBL612542
 IC50 4.4 4.4 39510.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50000.0 1
Bel-7402
CHEMBL614279
 IC50 4.24 4.24 58100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BeWo IC50 = 360.0 nM 6.44 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
HeLa IC50 = 8040.0 nM 5.09 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
MCF7 IC50 = 12800.0 nM 4.89 Cytotoxicity against human MCF7 cells by MTT assay 18952420
HepG2 IC50 = 14770.0 nM 4.83 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
SiHa IC50 = 39510.0 nM 4.4 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 44800.0 nM 4.35 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837
A549 IC50 = 50000.0 nM 4.3 Cytotoxicity against human A549 cells by MTT assay 18952420
Bel-7402 IC50 = 58100.0 nM 4.24 Cytotoxicity against human Bel7402 cells by MTT assay 18952420
NON-PROTEIN TARGET IC50 = 59800.0 nM 4.22 Cytotoxicity against human BCG823 cells by MTT assay 18952420

Literature References

PubMed DOI Target Context # Activities
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
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