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Compound Detail

CHEMBL2088769

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

Basic Information

ChEMBL ID CHEMBL2088769
Phase Preclinical
Structure Type MOL
InChI Key ULPIXLKKVGJPCT-SOFGYWHQSA-N
12
Targets
15
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.84
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H18O4
MW 250.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.88

Activity Summary

IC50 14 meas. best 5.72
EC50 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.72 5.72 1910.0 1
HeLa
CHEMBL399
 IC50 5.7 5.7 2020.0 1
NCI-H157
CHEMBL614783
 IC50 5.64 5.64 2280.0 1
Amyloid-beta precursor protein
CHEMBL2487
 EC50 5.59 5.59 2580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.53 5.2375 2960.0 4
LOX IMVI
CHEMBL614096
 IC50 5.47 5.47 3380.0 1
NCI-H1299
CHEMBL612255
 IC50 5.33 5.33 4690.0 1
HOP-62
CHEMBL614643
 IC50 5.29 5.29 5110.0 1
A549
CHEMBL392
 IC50 5.24 5.24 5750.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.2 5.2 6350.0 1
M14
CHEMBL614317
 IC50 5.13 5.13 7480.0 1
Calu-1
CHEMBL613505
 IC50 5.07 5.07 8570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 1910.0 nM 5.72 Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay 22954735
HeLa IC50 = 2020.0 nM 5.7 Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay 22954735
NCI-H157 IC50 = 2280.0 nM 5.64 Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay 22954735
Amyloid-beta precursor protein EC50 = 2580.0 nM 5.59 Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation aft... 28759879
NON-PROTEIN TARGET IC50 = 2960.0 nM 5.53 Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay 22954735
LOX IMVI IC50 = 3380.0 nM 5.47 Cytotoxicity against human LOXIMVI cells after 72 hrs by alamar blue assay 22954735
NCI-H1299 IC50 = 4690.0 nM 5.33 Cytotoxicity against human NCI-H1299 cells after 72 hrs by alamar blue assay 22954735
HOP-62 IC50 = 5110.0 nM 5.29 Cytotoxicity against human HOP62 cells after 72 hrs by alamar blue assay 22954735
A549 IC50 = 5750.0 nM 5.24 Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay 22954735
NCI-H1792 IC50 = 6350.0 nM 5.2 Cytotoxicity against human NCI-H1792 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 6800.0 nM 5.17 Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 7240.0 nM 5.14 Cytotoxicity against human H266 cells after 72 hrs by alamar blue assay 22954735
M14 IC50 = 7480.0 nM 5.13 Cytotoxicity against human M14 cells after 72 hrs by alamar blue assay 22954735
NON-PROTEIN TARGET IC50 = 7730.0 nM 5.11 Cytotoxicity against human 292G cells after 72 hrs by alamar blue assay 22954735
Calu-1 IC50 = 8570.0 nM 5.07 Cytotoxicity against human Calu1 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
28759879 10.1016/j.ejmech.2017.07.026 Unchecked 2
28759879 10.1016/j.ejmech.2017.07.026 No relevant target 2
22954735 10.1016/j.bmcl.2012.08.038 NCI-H460 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 LOX IMVI 1
22954735 10.1016/j.bmcl.2012.08.038 NCI-H1299 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-H1792 1
22954735 10.1016/j.bmcl.2012.08.038 M14 1
22954735 10.1016/j.bmcl.2012.08.038 Calu-1 1
28759879 10.1016/j.ejmech.2017.07.026 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine