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Compound Detail

CHEMBL2424903

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O=C1C(=O)c2cccc3c2C(=C1Br)OCC3n1cc(C2CC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424903
Phase Preclinical
Structure Type MOL
InChI Key NJAYSRXAHHPUNP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.2
MW (Da)
2.60
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.74
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 C17H12BrN3O3
MW 386.21
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.64 4.64 22720.0 1
K562
CHEMBL385
 IC50 4.4 4.4 40220.0 1
HeLa
CHEMBL399
 IC50 4.37 4.37 43070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 22720.0 nM 4.64 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 40220.0 nM 4.4 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 43070.0 nM 4.37 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