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Compound Detail

CHEMBL503812

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

Basic Information

ChEMBL ID CHEMBL503812
Phase Preclinical
Structure Type MOL
InChI Key HVDQUTDXFKDQOK-GQCTYLIASA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
2.31
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16O4
MW 236.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.82

Activity Summary

IC50 8 meas. best 5.33
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 EC50 6.52 5.705 303.0 2
HeLa
CHEMBL399
 IC50 5.33 5.33 4700.0 1
NCI-H157
CHEMBL614783
 IC50 5.07 5.07 8550.0 1
A549
CHEMBL392
 IC50 4.87 4.87 13600.0 1
NCI-H460
CHEMBL396
 IC50 4.8 4.8 16000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.55 16200.0 3
NCI-H1299
CHEMBL612255
 IC50 4.42 4.42 37700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 EC50 = 303.0 nM 6.52 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18667320
HeLa IC50 = 4700.0 nM 5.33 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 8550.0 nM 5.07 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
RAW264.7 EC50 = 13000.0 nM 4.89 Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs... 18667320
A549 IC50 = 13600.0 nM 4.87 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NCI-H460 IC50 = 16000.0 nM 4.8 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 16200.0 nM 4.79 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 36800.0 nM 4.43 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 37500.0 nM 4.43 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
NCI-H1299 IC50 = 37700.0 nM 4.42 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735

Literature References

PubMed DOI Target Context # Activities
22954735 10.1016/j.bmcl.2012.08.038 NON-PROTEIN TARGET 4
24582984 10.1016/j.bmcl.2014.02.005 Candida albicans 4
18667320 10.1016/j.bmc.2008.07.006 RAW264.7 3
19628311 10.1016/j.ejmech.2009.06.029 Mus musculus 1
19628311 10.1016/j.ejmech.2009.06.029 No relevant target 1
22954735 10.1016/j.bmcl.2012.08.038 HeLa 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H157 1
22954735 10.1016/j.bmcl.2012.08.038 A549 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H460 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 HOP-62 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1
22954735 10.1016/j.bmcl.2012.08.038 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 M14 1
24582984 10.1016/j.bmcl.2014.02.005 NCI-H292 1

Data from ChEMBL 36 via Core Engine