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Compound Detail

CHEMBL3326853

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CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326853
Phase Preclinical
Structure Type MOL
InChI Key MEZFHISVIISPBT-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
3.07
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.54
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 C18H16O7
MW 344.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.23

Activity Summary

IC50 16 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.35 5.6744 450.0 9
HeLa
CHEMBL399
 IC50 6.24 6.24 570.0 1
A549
CHEMBL392
 IC50 6.1 6.1 790.0 1
NCI-H157
CHEMBL614783
 IC50 6.1 6.1 800.0 1
NCI-H522
CHEMBL614387
 IC50 5.85 5.85 1400.0 1
M14
CHEMBL614317
 IC50 5.65 5.65 2260.0 1
HOP-62
CHEMBL614643
 IC50 5.61 5.61 2440.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.5 5.5 3130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Anticancer activity against human SKBR cells by HTS assay 25139569
HeLa IC50 = 570.0 nM 6.24 Anticancer activity against human HeLa cells by HTS assay 25139569
NCI-H157 IC50 = 800.0 nM 6.1 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
A549 IC50 = 790.0 nM 6.1 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 910.0 nM 6.04 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NCI-H522 IC50 = 1400.0 nM 5.85 Anticancer activity against human NCI-H522 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1690.0 nM 5.77 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Anticancer activity against human M4E cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2110.0 nM 5.68 Anticancer activity against human 292G cells by HTS assay 25139569
M14 IC50 = 2260.0 nM 5.65 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2380.0 nM 5.62 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
HOP-62 IC50 = 2440.0 nM 5.61 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 3020.0 nM 5.52 Anticancer activity against human H266 cells by HTS assay 25139569
NCI-H1792 IC50 = 3130.0 nM 5.5 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6030.0 nM 5.22 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 7080.0 nM 5.15 Anticancer activity against human Calu1 cells by HTS assay 25139569

Literature References

PubMed DOI Target Context # Activities
25139569 10.1016/j.bmcl.2014.08.006 NON-PROTEIN TARGET 9
25139569 10.1016/j.bmcl.2014.08.006 NCI-H157 1
25139569 10.1016/j.bmcl.2014.08.006 A549 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H1792 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H522 1
25139569 10.1016/j.bmcl.2014.08.006 HOP-62 1
25139569 10.1016/j.bmcl.2014.08.006 M14 1
25139569 10.1016/j.bmcl.2014.08.006 HeLa 1

Data from ChEMBL 36 via Core Engine