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Compound Detail

CHEMBL563874

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Cn1cc(C2=C(c3nn(CCCn4cccc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563874
Phase Preclinical
Structure Type MOL
InChI Key FAKXOEKPUFDOFH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.38
ALogP
7
HBA
1
HBD
86.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6O2
MW 450.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
K562
CHEMBL385
 IC50 4.67 4.67 21560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of PKC by PegTag assay 19447039
K562 IC50 = 21560.0 nM 4.67 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 19447039

Literature References

PubMed DOI Target Context # Activities
19447039 10.1016/j.bmc.2009.04.043 K562 1
19447039 10.1016/j.bmc.2009.04.043 A549 1
19447039 10.1016/j.bmc.2009.04.043 NON-PROTEIN TARGET 1
19447039 10.1016/j.bmc.2009.04.043 KB 1
19447039 10.1016/j.bmc.2009.04.043 SMMC-7721 1
19447039 10.1016/j.bmc.2009.04.043 Unchecked 1

Data from ChEMBL 36 via Core Engine