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Compound Detail

CHEMBL3326997

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CCCCOc1cc(O)c2c(=O)c(OCCCC)c(-c3ccc(O)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326997
Phase Preclinical
Structure Type MOL
InChI Key YMOQSENQIXUPOV-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.93
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7
MW 414.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.85

Activity Summary

IC50 15 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.95 5.95 1130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.93 5.3333 1170.0 9
M14
CHEMBL614317
 IC50 5.46 5.46 3470.0 1
HOP-62
CHEMBL614643
 IC50 5.33 5.33 4680.0 1
NCI-H157
CHEMBL614783
 IC50 5.23 5.23 5920.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.22 5.22 6030.0 1
HeLa
CHEMBL399
 IC50 5.21 5.21 6090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1130.0 nM 5.95 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2550.0 nM 5.59 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 3050.0 nM 5.52 Anticancer activity against human H460 cells by HTS assay 25139569
M14 IC50 = 3470.0 nM 5.46 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4580.0 nM 5.34 Anticancer activity against human SKBR cells by HTS assay 25139569
HOP-62 IC50 = 4680.0 nM 5.33 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5050.0 nM 5.3 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5460.0 nM 5.26 Anticancer activity against human Calu1 cells by HTS assay 25139569
NCI-H157 IC50 = 5920.0 nM 5.23 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NCI-H1792 IC50 = 6030.0 nM 5.22 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
HeLa IC50 = 6090.0 nM 5.21 Anticancer activity against human HeLa cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 8750.0 nM 5.06 Anticancer activity against human 292G cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 8920.0 nM 5.05 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 11180.0 nM 4.95 Anticancer activity against human M4E 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 A549 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H157 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