Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3327000

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCOc1cc(O)c2c(=O)c(O)c(-c3ccc(OCCCC)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327000
Phase Preclinical
Structure Type MOL
InChI Key XYDZVNBHHDEFQT-UHFFFAOYSA-N
8
Targets
16
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)
0.43
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 0.88

Activity Summary

IC50 16 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 6.41 6.41 390.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.25 5.3378 560.0 9
HeLa
CHEMBL399
 IC50 6.06 6.06 870.0 1
A549
CHEMBL392
 IC50 5.69 5.69 2060.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.51 5.51 3090.0 1
HOP-62
CHEMBL614643
 IC50 5.35 5.35 4430.0 1
M14
CHEMBL614317
 IC50 5.03 5.03 9350.0 1
NCI-H522
CHEMBL614387
 IC50 4.45 4.45 35590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 390.0 nM 6.41 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 560.0 nM 6.25 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
HeLa IC50 = 870.0 nM 6.06 Anticancer activity against human HeLa cells by HTS assay 25139569
A549 IC50 = 2060.0 nM 5.69 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2360.0 nM 5.63 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
NCI-H1792 IC50 = 3090.0 nM 5.51 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 3160.0 nM 5.5 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4390.0 nM 5.36 Anticancer activity against human SKBR cells by HTS assay 25139569
HOP-62 IC50 = 4430.0 nM 5.35 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4540.0 nM 5.34 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6210.0 nM 5.21 Anticancer activity against human Calu1 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 6290.0 nM 5.2 Anticancer activity against human M4E cells by HTS assay 25139569
M14 IC50 = 9350.0 nM 5.03 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 15920.0 nM 4.8 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 17730.0 nM 4.75 Anticancer activity against human 292G cells by HTS assay 25139569
NCI-H522 IC50 = 35590.0 nM 4.45 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 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