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Compound Detail

CHEMBL2424909

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Cc1ccc(-c2cn(C3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424909
Phase Preclinical
Structure Type MOL
InChI Key QFQGNNSHVFJNJQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
3.55
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.62
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 C21H14ClN3O3
MW 391.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

IC50 4 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.74 4.74 18290.0 1
HL-60
CHEMBL383
 IC50 4.7 4.7 19800.0 1
HeLa
CHEMBL399
 IC50 4.48 4.48 32840.0 1
A549
CHEMBL392
 IC50 4.26 4.26 55500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 18290.0 nM 4.74 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HL-60 IC50 = 19800.0 nM 4.7 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 32840.0 nM 4.48 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 55500.0 nM 4.26 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