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Compound Detail

CHEMBL3326857

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CCCCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326857
Phase Preclinical
Structure Type MOL
InChI Key YMJNZPNQUYSCLZ-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.46
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.52
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 1.28

Activity Summary

IC50 16 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.26 5.26 5440.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.23 4.8911 5850.0 9
NCI-H157
CHEMBL614783
 IC50 5.21 5.21 6100.0 1
HeLa
CHEMBL399
 IC50 5.02 5.02 9480.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.98 4.98 10520.0 1
HOP-62
CHEMBL614643
 IC50 4.91 4.91 12390.0 1
NCI-H522
CHEMBL614387
 IC50 4.75 4.75 17720.0 1
M14
CHEMBL614317
 IC50 4.71 4.71 19410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 5440.0 nM 5.26 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5850.0 nM 5.23 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NCI-H157 IC50 = 6100.0 nM 5.21 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6840.0 nM 5.17 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6720.0 nM 5.17 Anticancer activity against human SKBR cells by HTS assay 25139569
HeLa IC50 = 9480.0 nM 5.02 Anticancer activity against human HeLa cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 9890.0 nM 5.0 Anticancer activity against human 292G cells by HTS assay 25139569
NCI-H1792 IC50 = 10520.0 nM 4.98 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
HOP-62 IC50 = 12390.0 nM 4.91 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 16010.0 nM 4.8 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 17050.0 nM 4.77 Anticancer activity against human M4E cells by HTS assay 25139569
NCI-H522 IC50 = 17720.0 nM 4.75 Anticancer activity against human NCI-H522 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 18220.0 nM 4.74 Anticancer activity against human H266 cells by HTS assay 25139569
M14 IC50 = 19410.0 nM 4.71 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 25310.0 nM 4.6 Anticancer activity against human Calu1 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 28790.0 nM 4.54 Anticancer activity against human LOXIMVI 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