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Compound Detail

CHEMBL4092065

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CCOC(=O)COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092065
Phase Preclinical
Structure Type MOL
InChI Key OGQKWCDBRDZDGB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.86
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO5
MW 449.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.39 6.39 411.0 1
A549
CHEMBL392
 IC50 6.34 6.34 458.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 411.0 nM 6.39 Antiproliferative activity against human Bel7402 cells assessed as reduction in ... 28333459
A549 IC50 = 458.0 nM 6.34 Antiproliferative activity against human A549 cells assessed as reduction in via... 28333459

Literature References

PubMed DOI Target Context # Activities
28333459 10.1021/acs.jmedchem.6b01502 A549 1
28333459 10.1021/acs.jmedchem.6b01502 Bel-7402 1

Data from ChEMBL 36 via Core Engine