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Compound Detail

CHEMBL5194588

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COc1cc(C#N)cc(-c2ccc(C(=O)c3ccccc3)c(N)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194588
Phase Preclinical
Structure Type MOL
InChI Key SZXNUIIIJJZPSA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.05
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O2
MW 328.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6.0 nM 8.22 Antiproliferative activity against human A549 cells measured after 72 hrs by SRB... 34794817

Literature References

PubMed DOI Target Context # Activities
34794817 10.1016/j.ejmech.2021.113930 A549 1

Data from ChEMBL 36 via Core Engine