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Compound Detail

CHEMBL4472594

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COc1ccc2nc3ccccc3c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472594
Phase Preclinical
Structure Type MOL
InChI Key KSWSTELOHFCUJJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
6.26
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N3O2
MW 433.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.48 6.48 330.0 1
CCRF-CEM
CHEMBL382
 IC50 6.09 6.09 820.0 1
K562
CHEMBL385
 IC50 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 330.0 nM 6.48 Antiproliferative against human U937 cells incubated for 72 hrs by MTT assay 31635931
CCRF-CEM IC50 = 820.0 nM 6.09 Antiproliferative against human CCRF-CEM cells incubated for 72 hrs by MTT assay 31635931
K562 IC50 = 1240.0 nM 5.91 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 7
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