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Compound Detail

CHEMBL3326855

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CCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326855
Phase Preclinical
Structure Type MOL
InChI Key NYNPGBXVNBNFCV-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.68
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.58
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 C17H14O7
MW 330.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.28

Activity Summary

IC50 16 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 6.17 6.17 670.0 1
M14
CHEMBL614317
 IC50 6.03 6.03 940.0 1
NCI-H1792
CHEMBL1075525
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.99 5.6544 1030.0 9
HeLa
CHEMBL399
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.91 5.91 1240.0 1
HOP-62
CHEMBL614643
 IC50 5.35 5.35 4450.0 1
NCI-H522
CHEMBL614387
 IC50 4.66 4.66 22060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 670.0 nM 6.17 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
M14 IC50 = 940.0 nM 6.03 Anticancer activity against human M14 cells by HTS assay 25139569
NCI-H1792 IC50 = 1000.0 nM 6.0 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1030.0 nM 5.99 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1140.0 nM 5.94 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
HeLa IC50 = 1200.0 nM 5.92 Anticancer activity against human HeLa cells by HTS assay 25139569
A549 IC50 = 1240.0 nM 5.91 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Anticancer activity against human Calu1 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1780.0 nM 5.75 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1770.0 nM 5.75 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2850.0 nM 5.54 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 3190.0 nM 5.5 Anticancer activity against human SKBR cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4110.0 nM 5.39 Anticancer activity against human 292G cells by HTS assay 25139569
HOP-62 IC50 = 4450.0 nM 5.35 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6180.0 nM 5.21 Anticancer activity against human M4E cells by HTS assay 25139569
NCI-H522 IC50 = 22060.0 nM 4.66 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