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Compound Detail

CHEMBL2424906

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O=C1C(=O)c2cccc3c2C(=C1Cl)OCC3n1cc(-c2ccc(F)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424906
Phase Preclinical
Structure Type MOL
InChI Key YHQDXPBZJIBQFS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

395.8
MW (Da)
3.38
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 C20H11ClFN3O3
MW 395.78
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.53

Activity Summary

IC50 4 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.97 4.97 10650.0 1
K562
CHEMBL385
 IC50 4.78 4.78 16700.0 1
A549
CHEMBL392
 IC50 4.37 4.37 43100.0 1
HeLa
CHEMBL399
 IC50 4.32 4.32 48390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10650.0 nM 4.97 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23968711
K562 IC50 = 16700.0 nM 4.78 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23968711
A549 IC50 = 43100.0 nM 4.37 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23968711
HeLa IC50 = 48390.0 nM 4.32 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