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Compound Detail

CHEMBL3326856

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CCCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326856
Phase Preclinical
Structure Type MOL
InChI Key ITHMOOOPKZLCIN-UHFFFAOYSA-N
8
Targets
15
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)
0.57
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 1.27

Activity Summary

IC50 15 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 4.99 4.99 10210.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.92 4.6075 12160.0 8
NCI-H1792
CHEMBL1075525
 IC50 4.88 4.88 13270.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13930.0 1
HeLa
CHEMBL399
 IC50 4.67 4.67 21620.0 1
HOP-62
CHEMBL614643
 IC50 4.66 4.66 21870.0 1
M14
CHEMBL614317
 IC50 4.6 4.6 25360.0 1
NCI-H522
CHEMBL614387
 IC50 4.3 4.3 49520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 10210.0 nM 4.99 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 12160.0 nM 4.92 Anticancer activity against human H460 cells by HTS assay 25139569
NCI-H1792 IC50 = 13270.0 nM 4.88 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
A549 IC50 = 13930.0 nM 4.86 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 18010.0 nM 4.74 Anticancer activity against human SKBR cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 21370.0 nM 4.67 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
HeLa IC50 = 21620.0 nM 4.67 Anticancer activity against human HeLa cells by HTS assay 25139569
HOP-62 IC50 = 21870.0 nM 4.66 Anticancer activity against human HOP62 cells by HTS assay 25139569
M14 IC50 = 25360.0 nM 4.6 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 26460.0 nM 4.58 Anticancer activity against human Calu1 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 27350.0 nM 4.56 Anticancer activity against human M4E cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 28470.0 nM 4.55 Anticancer activity against human 292G cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 31070.0 nM 4.51 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 46490.0 nM 4.33 Anticancer activity against human H1299 cells by HTS assay 25139569
NCI-H522 IC50 = 49520.0 nM 4.3 Anticancer activity against human NCI-H522 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