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Compound Detail

CHEMBL2424910

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CCc1ccc(-c2cn(C3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424910
Phase Preclinical
Structure Type MOL
InChI Key GKOIDMCERVMJPQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.8
MW (Da)
3.80
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16ClN3O3
MW 405.84
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.35

Activity Summary

IC50 4 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.54 5.54 2900.0 1
K562
CHEMBL385
 IC50 4.98 4.98 10570.0 1
HeLa
CHEMBL399
 IC50 4.54 4.54 29130.0 1
A549
CHEMBL392
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2900.0 nM 5.54 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 10570.0 nM 4.98 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 29130.0 nM 4.54 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 29500.0 nM 4.53 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
23968711 10.1016/j.ejmech.2013.07.011 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine