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Compound Detail

CHEMBL2424902

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COc1ccc(-c2cn(C3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424902
Phase Preclinical
Structure Type MOL
InChI Key XDJXCLLPKXVMMV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.3
MW (Da)
3.40
ALogP
7
HBA
0
HBD
83.3
PSA (Ų)
0.57
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 C21H14BrN3O4
MW 452.26
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.19

Activity Summary

IC50 4 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.99 4.99 10300.0 1
K562
CHEMBL385
 IC50 4.9 4.9 12680.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 26670.0 1
A549
CHEMBL392
 IC50 4.34 4.34 45770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10300.0 nM 4.99 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 12680.0 nM 4.9 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 26670.0 nM 4.57 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23968711
A549 IC50 = 45770.0 nM 4.34 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