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Compound Detail

CHEMBL2424908

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O=C1C(=O)c2cccc3c2C(=C1Cl)OCC3n1cc(-c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424908
Phase Preclinical
Structure Type MOL
InChI Key SHUXNSNSUAWQJS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

377.8
MW (Da)
3.24
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12ClN3O3
MW 377.79
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.26

Activity Summary

IC50 4 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.74 4.74 18400.0 1
K562
CHEMBL385
 IC50 4.67 4.67 21410.0 1
HeLa
CHEMBL399
 IC50 4.15 4.15 70160.0 1
A549
CHEMBL392
 IC50 4.07 4.07 84500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 18400.0 nM 4.74 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 21410.0 nM 4.67 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 70160.0 nM 4.15 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 84500.0 nM 4.07 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23968711

Literature References

PubMed DOI Target Context # Activities
23968711 10.1016/j.ejmech.2013.07.011 DNA topoisomerase 2-alpha 2
23968711 10.1016/j.ejmech.2013.07.011 HeLa 1
23968711 10.1016/j.ejmech.2013.07.011 K562 1
23968711 10.1016/j.ejmech.2013.07.011 HL-60 1
23968711 10.1016/j.ejmech.2013.07.011 A549 1

Data from ChEMBL 36 via Core Engine