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Compound Detail

CHEMBL4064585

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COc1c(OCCCCN(CCO)CCO)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064585
Phase Preclinical
Structure Type MOL
InChI Key QWQDULIQJQIEKB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.62
ALogP
8
HBA
3
HBD
112.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO7
MW 443.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.40

Activity Summary

IC50 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.9 5.9 1260.0 1
HepG2
CHEMBL395
 IC50 5.58 5.58 2630.3 2
Unchecked
CHEMBL612545
 IC50 5.23 5.23 5890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1260.0 nM 5.9 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28117202
HepG2 IC50 = 2640.0 nM 5.58 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 2630.27 nM 5.58 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
Unchecked IC50 = 5890.0 nM 5.23 Cytotoxicity against human BCG823 cells assessed as reduction in cell viability ... 28117202

Literature References

PubMed DOI Target Context # Activities
28117202 10.1016/j.bmcl.2016.12.076 HepG2 2
28117202 10.1016/j.bmcl.2016.12.076 A549 1
28117202 10.1016/j.bmcl.2016.12.076 Unchecked 1

Data from ChEMBL 36 via Core Engine