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Compound Detail

CHEMBL2424900

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CCCCc1ccc(-c2cn(C3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424900
Phase Preclinical
Structure Type MOL
InChI Key MHLUJALRZWQNTR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
4.74
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20BrN3O3
MW 478.35
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 4 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.59 5.59 2550.0 1
K562
CHEMBL385
 IC50 5.41 5.41 3870.0 1
HeLa
CHEMBL399
 IC50 4.9 4.9 12540.0 1
A549
CHEMBL392
 IC50 4.74 4.74 18320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2550.0 nM 5.59 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 3870.0 nM 5.41 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 12540.0 nM 4.9 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 18320.0 nM 4.74 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