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Compound Detail

CHEMBL472582

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O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472582
Phase Preclinical
Structure Type MOL
InChI Key QWUCIPASPYORAC-VQHVLOKHSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.99
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.50
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 C15H18O4
MW 262.30
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.05

Activity Summary

IC50 11 meas. best 5.56
EC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 EC50 5.78 5.16 1655.0 2
BeWo
CHEMBL614525
 IC50 5.56 5.56 2750.0 1
B16
CHEMBL381
 IC50 5.16 5.16 7000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 4.37 8320.0 3
Bel-7402
CHEMBL614279
 IC50 4.81 4.81 15500.0 1
HeLa
CHEMBL399
 IC50 4.62 4.62 23860.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30300.0 1
HepG2
CHEMBL395
 IC50 4.34 4.34 45540.0 1
SiHa
CHEMBL612542
 IC50 4.29 4.29 51530.0 1
A549
CHEMBL392
 IC50 4.05 4.05 89300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 EC50 = 1655.0 nM 5.78 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18667320
BeWo IC50 = 2750.0 nM 5.56 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
B16 IC50 = 7000.0 nM 5.16 Inhibition of alpha-MSH-stimulated melanogenesis in mouse B16 cells assessed as ... 28619537
NON-PROTEIN TARGET IC50 = 8320.0 nM 5.08 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
Bel-7402 IC50 = 15500.0 nM 4.81 Cytotoxicity against human Bel7402 cells by MTT assay 18952420
HeLa IC50 = 23860.0 nM 4.62 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
RAW264.7 EC50 = 28700.0 nM 4.54 Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs... 18667320
MCF7 IC50 = 30300.0 nM 4.52 Cytotoxicity against human MCF7 cells by MTT assay 18952420
HepG2 IC50 = 45540.0 nM 4.34 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
SiHa IC50 = 51530.0 nM 4.29 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
A549 IC50 = 89300.0 nM 4.05 Cytotoxicity against human A549 cells by MTT assay 18952420
NON-PROTEIN TARGET IC50 = 95540.0 nM 4.02 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837
NON-PROTEIN TARGET IC50 = 97600.0 nM 4.01 Cytotoxicity against human BCG823 cells by MTT assay 18952420

Literature References

PubMed DOI Target Context # Activities
18667320 10.1016/j.bmc.2008.07.006 RAW264.7 3
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
28619537 10.1016/j.bmcl.2017.06.011 B16 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 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 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