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Compound Detail

CHEMBL18371

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

Basic Information

ChEMBL ID CHEMBL18371
Phase Preclinical
Structure Type MOL
InChI Key HNOZIIXEAFPMEB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.76
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.54
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 0.44

Activity Summary

IC50 6 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.71 4.66 19390.0 4
HOP-62
CHEMBL614643
 IC50 4.36 4.36 43980.0 1
A549
CHEMBL392
 IC50 4.32 4.32 47650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 19390.0 nM 4.71 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 21370.0 nM 4.67 Anticancer activity against human M4E cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 22070.0 nM 4.66 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 24920.0 nM 4.6 Anticancer activity against human H1299 cells by HTS assay 25139569
HOP-62 IC50 = 43980.0 nM 4.36 Anticancer activity against human HOP62 cells by HTS assay 25139569
A549 IC50 = 47650.0 nM 4.32 Anticancer activity against human A549 cells by HTS assay 25139569

Literature References

PubMed DOI Target Context # Activities
25139569 10.1016/j.bmcl.2014.08.006 NON-PROTEIN TARGET 9
6292419 10.1021/jm00352a019 Unchecked 2
6292419 10.1021/jm00352a019 Phosphodiesterase 1 1
6292419 10.1021/jm00352a019 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
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