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Compound Detail

CHEMBL4751544

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COc1cccc(N2CCN(C(=O)n3c4ccccc4c(=O)c4cc(C#N)ccc43)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751544
Phase Preclinical
Structure Type MOL
InChI Key LNNSUUDPLUQAIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.83
ALogP
6
HBA
0
HBD
78.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N4O3
MW 438.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 190.0 nM 6.72 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 33212157

Literature References

PubMed DOI Target Context # Activities
33212157 10.1016/j.bmcl.2020.127687 K562 1
33212157 10.1016/j.bmcl.2020.127687 Unchecked 1

Data from ChEMBL 36 via Core Engine