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Compound Detail

CHEMBL3326995

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CCOc1cc(O)c2c(=O)c(OCC)c(-c3ccc(O)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326995
Phase Preclinical
Structure Type MOL
InChI Key WODGQLVQGAMOCR-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.37
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O7
MW 358.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.86

Activity Summary

IC50 15 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.04 6.04 910.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1190.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.6 5.6 2510.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 4.8456 5250.0 9
NCI-H157
CHEMBL614783
 IC50 5.09 5.09 8090.0 1
HOP-62
CHEMBL614643
 IC50 4.97 4.97 10640.0 1
M14
CHEMBL614317
 IC50 4.69 4.69 20290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 910.0 nM 6.04 Anticancer activity against human HeLa cells by HTS assay 25139569
A549 IC50 = 1190.0 nM 5.92 Anticancer activity against human A549 cells by HTS assay 25139569
NCI-H1792 IC50 = 2510.0 nM 5.6 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5250.0 nM 5.28 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6260.0 nM 5.2 Anticancer activity against human SKBR cells by HTS assay 25139569
NCI-H157 IC50 = 8090.0 nM 5.09 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 10120.0 nM 5.0 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
HOP-62 IC50 = 10640.0 nM 4.97 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 12780.0 nM 4.89 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 15230.0 nM 4.82 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 17180.0 nM 4.76 Anticancer activity against human 292G cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 20410.0 nM 4.69 Anticancer activity against human M4E cells by HTS assay 25139569
M14 IC50 = 20290.0 nM 4.69 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 29110.0 nM 4.54 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 37440.0 nM 4.43 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