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Compound Detail

CHEMBL4776101

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COc1ccc(C(=O)n2c3ccccc3c(=O)c3cc(C#N)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776101
Phase Preclinical
Structure Type MOL
InChI Key BZNRIRKYAHMCPV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.72
ALogP
5
HBA
0
HBD
72.1
PSA (Ų)
0.51
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 C22H14N2O3
MW 354.37
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 33212157
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of porcine brain tubulin polymerization assessed as reduction in tubu... 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