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Compound Detail

CHEMBL2424904

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O=C1C(=O)c2cccc3c2C(=C1Br)OCC3n1cc(-c2ccccn2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424904
Phase Preclinical
Structure Type MOL
InChI Key UWJMOWSZJCVAPM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.2
MW (Da)
2.79
ALogP
7
HBA
0
HBD
87.0
PSA (Ų)
0.59
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 C19H11BrN4O3
MW 423.23
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.31

Activity Summary

IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.68 5.68 2110.0 1
K562
CHEMBL385
 IC50 5.49 5.49 3230.0 1
A549
CHEMBL392
 IC50 4.82 4.82 15310.0 1
HeLa
CHEMBL399
 IC50 4.79 4.79 16210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2110.0 nM 5.68 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 3230.0 nM 5.49 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
A549 IC50 = 15310.0 nM 4.82 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 16210.0 nM 4.79 Cytotoxicity against human HeLa 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