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Compound Detail

CHEMBL481890

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

Basic Information

ChEMBL ID CHEMBL481890
Phase Preclinical
Structure Type MOL
InChI Key HUBVPNVELDTWJF-GQCTYLIASA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
2.06
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.47
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 C12H14O4
MW 222.24
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.83

Activity Summary

IC50 13 meas. best 5.23
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 EC50 6.52 5.45 302.0 2
BeWo
CHEMBL614525
 IC50 5.23 5.23 5900.0 1
HeLa
CHEMBL399
 IC50 5.01 4.765 9650.0 2
NCI-H460
CHEMBL396
 IC50 4.98 4.98 10500.0 1
NCI-H157
CHEMBL614783
 IC50 4.96 4.96 11000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.93 4.48 11760.0 3
Radical scavenging activity
CHEMBL613712
 IC50 4.89 4.89 13000.0 1
NCI-H1299
CHEMBL612255
 IC50 4.51 4.51 30800.0 1
SiHa
CHEMBL612542
 IC50 4.32 4.32 48160.0 1
LNCaP
CHEMBL612518
 IC50 4.29 4.29 51900.0 1
HepG2
CHEMBL395
 IC50 4.04 4.04 91630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 EC50 = 302.0 nM 6.52 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18667320
BeWo IC50 = 5900.0 nM 5.23 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
HeLa IC50 = 9650.0 nM 5.01 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 10500.0 nM 4.98 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 11000.0 nM 4.96 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 11760.0 nM 4.93 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
Radical scavenging activity IC50 = 13000.0 nM 4.89 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... 24080105
HeLa IC50 = 30140.0 nM 4.52 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
NCI-H1299 IC50 = 30800.0 nM 4.51 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 31500.0 nM 4.5 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
RAW264.7 EC50 = 42200.0 nM 4.38 Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs... 18667320
SiHa IC50 = 48160.0 nM 4.32 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
LNCaP IC50 = 51900.0 nM 4.29 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 24080105
HepG2 IC50 = 91630.0 nM 4.04 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
NON-PROTEIN TARGET IC50 = 97710.0 nM 4.01 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837

Literature References

PubMed DOI Target Context # Activities
22954735 10.1016/j.bmcl.2012.08.038 NON-PROTEIN TARGET 4
18667320 10.1016/j.bmc.2008.07.006 RAW264.7 3
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1792 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
24080105 10.1016/j.bmc.2013.08.057 LNCaP 1
24080105 10.1016/j.bmc.2013.08.057 Radical scavenging activity 1
22954735 10.1016/j.bmcl.2012.08.038 M14 1
22954735 10.1016/j.bmcl.2012.08.038 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 1
22954735 10.1016/j.bmcl.2012.08.038 A549 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H157 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H460 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
19628311 10.1016/j.ejmech.2009.06.029 No relevant target 1
19628311 10.1016/j.ejmech.2009.06.029 Mus musculus 1

Data from ChEMBL 36 via Core Engine