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Compound Detail

CHEMBL4567454

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O=C(Nc1ccccc1)c1ccc(CNc2c3ccccc3nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567454
Phase Preclinical
Structure Type MOL
InChI Key CSDVEZIECNYGEJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
6.25
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21N3O
MW 403.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.99

Activity Summary

IC50 3 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.88 5.88 1320.0 1
CCRF-CEM
CHEMBL382
 IC50 5.81 5.81 1560.0 1
K562
CHEMBL385
 IC50 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1320.0 nM 5.88 Antiproliferative against human U937 cells incubated for 72 hrs by MTT assay 31635931
CCRF-CEM IC50 = 1560.0 nM 5.81 Antiproliferative against human CCRF-CEM cells incubated for 72 hrs by MTT assay 31635931
K562 IC50 = 1550.0 nM 5.81 Antiproliferative against human K562 cells incubated for 72 hrs by MTT assay 31635931

Literature References

PubMed DOI Target Context # Activities
31635931 10.1016/j.bmcl.2019.126714 CCRF-CEM 2
31635931 10.1016/j.bmcl.2019.126714 K562 1
31635931 10.1016/j.bmcl.2019.126714 U-937 1
31635931 10.1016/j.bmcl.2019.126714 DNA topoisomerase 1 1
31635931 10.1016/j.bmcl.2019.126714 DNA topoisomerase II 1

Data from ChEMBL 36 via Core Engine