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Compound Detail

CHEMBL2402704

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CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(C)c(C)c2)c1C(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402704
Phase Preclinical
Structure Type MOL
InChI Key TXABRBHPDFXCOV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
4.62
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.31
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 C26H24N2O6
MW 460.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.4 4.4 40000.0 1
HeLa
CHEMBL399
 IC50 4.3 4.3 50000.0 1
A549
CHEMBL392
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 40000.0 nM 4.4 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 23748152
HeLa IC50 = 50000.0 nM 4.3 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23748152
A549 IC50 = 52000.0 nM 4.28 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