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Compound Detail

CHEMBL5427111

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O=C1C=CCCN1C(=O)/C=C/c1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427111
Phase Preclinical
Structure Type MOL
InChI Key QWLHAHABGGAAOR-VQHVLOKHSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.56
ALogP
3
HBA
0
HBD
50.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2
MW 278.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.21

Activity Summary

IC50 6 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.76 5.76 1734.0 1
U-937
CHEMBL612794
 IC50 5.73 5.73 1873.0 1
A549
CHEMBL392
 IC50 5.7 5.7 1995.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2837.0 1
HeLa
CHEMBL399
 IC50 5.4 5.4 3967.0 1
HepG2
CHEMBL395
 IC50 5.3 5.3 4961.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 1734.0 nM 5.76 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
U-937 IC50 = 1873.0 nM 5.73 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
A549 IC50 = 1995.0 nM 5.7 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 2837.0 nM 5.55 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
HeLa IC50 = 3967.0 nM 5.4 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 4961.0 nM 5.3 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214

Literature References

PubMed DOI Target Context # Activities
36162214 10.1016/j.ejmech.2022.114738 A549 1
36162214 10.1016/j.ejmech.2022.114738 HepG2 1
36162214 10.1016/j.ejmech.2022.114738 HeLa 1
36162214 10.1016/j.ejmech.2022.114738 MCF7 1
36162214 10.1016/j.ejmech.2022.114738 MGC-803 1
36162214 10.1016/j.ejmech.2022.114738 U-937 1

Data from ChEMBL 36 via Core Engine