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Compound Detail

CHEMBL4063791

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COc1c(OCCCNCc2ccccc2)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063791
Phase Preclinical
Structure Type MOL
InChI Key FBAHSMFHVKQSMB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.73
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.37
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 C26H25NO5
MW 431.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.45

Activity Summary

IC50 4 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.8 5.8 1570.0 1
HepG2
CHEMBL395
 IC50 5.09 5.09 8120.0 2
Unchecked
CHEMBL612545
 IC50 5.0 5.0 9930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1570.0 nM 5.8 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28117202
HepG2 IC50 = 8120.0 nM 5.09 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 8128.31 nM 5.09 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
Unchecked IC50 = 9930.0 nM 5.0 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