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Compound Detail

CHEMBL2402712

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CCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402712
Phase Preclinical
Structure Type MOL
InChI Key MMGNJFNHOGBLLB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.01
ALogP
9
HBA
0
HBD
109.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O7
MW 462.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.57 4.57 27000.0 1
A549
CHEMBL392
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 27000.0 nM 4.57 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 23748152
A549 IC50 = 35000.0 nM 4.46 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23748152

Literature References

PubMed DOI Target Context # Activities
23748152 10.1016/j.ejmech.2013.03.042 HeLa 1
23748152 10.1016/j.ejmech.2013.03.042 A549 1
23748152 10.1016/j.ejmech.2013.03.042 DU-145 1

Data from ChEMBL 36 via Core Engine