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Compound Detail

CHEMBL3326999

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CCCOc1cc(O)c2c(=O)c(O)c(-c3ccc(OCCC)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326999
Phase Preclinical
Structure Type MOL
InChI Key CQHWZUFTVMMPKN-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.15
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O7
MW 386.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.90

Activity Summary

IC50 16 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 6.08 6.08 840.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.94 5.3533 1140.0 9
HOP-62
CHEMBL614643
 IC50 5.48 5.48 3280.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.44 5.44 3630.0 1
A549
CHEMBL392
 IC50 5.4 5.4 4020.0 1
HeLa
CHEMBL399
 IC50 5.29 5.29 5180.0 1
M14
CHEMBL614317
 IC50 5.12 5.12 7610.0 1
NCI-H522
CHEMBL614387
 IC50 5.09 5.09 8140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 840.0 nM 6.08 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 1140.0 nM 5.94 Anticancer activity against human H460 cells by HTS assay 25139569
HOP-62 IC50 = 3280.0 nM 5.48 Anticancer activity against human HOP62 cells by HTS assay 25139569
NCI-H1792 IC50 = 3630.0 nM 5.44 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 3680.0 nM 5.43 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
A549 IC50 = 4020.0 nM 5.4 Anticancer activity against human A549 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4420.0 nM 5.36 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4720.0 nM 5.33 Anticancer activity against human SKBR cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 4840.0 nM 5.32 Anticancer activity against human H1299 cells by HTS assay 25139569
HeLa IC50 = 5180.0 nM 5.29 Anticancer activity against human HeLa cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5310.0 nM 5.28 Anticancer activity against human 292G cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5630.0 nM 5.25 Anticancer activity against human H266 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 5770.0 nM 5.24 Anticancer activity against human M4E cells by HTS assay 25139569
M14 IC50 = 7610.0 nM 5.12 Anticancer activity against human M14 cells by HTS assay 25139569
NCI-H522 IC50 = 8140.0 nM 5.09 Anticancer activity against human NCI-H522 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 9390.0 nM 5.03 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 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