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Compound Detail

CHEMBL4059598

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COc1c(OCc2ncc(C)o2)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059598
Phase Preclinical
Structure Type MOL
InChI Key KZBHZKSDKUNXFF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.05
ALogP
7
HBA
1
HBD
94.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO6
MW 379.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.69 4.69 20250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 20250.0 nM 4.69 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 20417.38 nM 4.69 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 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