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Compound Detail

CHEMBL4104901

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COc1c(OCCCCN2CCOCC2)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104901
Phase Preclinical
Structure Type MOL
InChI Key LMPUTGCSKSYAHZ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.67
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO6
MW 425.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.17

Activity Summary

IC50 4 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.82 5.82 1520.0 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3300.0 2
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1520.0 nM 5.82 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28117202
HepG2 IC50 = 3300.0 nM 5.48 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 3311.31 nM 5.48 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
Unchecked IC50 = 5300.0 nM 5.28 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