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Compound Detail

CHEMBL2401748

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COC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2401748
Phase Preclinical
Structure Type MOL
InChI Key GUGHEILZZADABN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.8
MW (Da)
3.87
ALogP
8
HBA
0
HBD
100.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN2O6
MW 438.82
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 3 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.52 4.52 30000.0 1
DU-145
CHEMBL613508
 IC50 4.5 4.5 32000.0 1
HeLa
CHEMBL399
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 30000.0 nM 4.52 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23748152
DU-145 IC50 = 32000.0 nM 4.5 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 23748152
HeLa IC50 = 76000.0 nM 4.12 Cytotoxicity against human HeLa 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