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Compound Detail

CHEMBL5417018

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O=C1C=CCCN1C(=O)/C=C/c1ccc2c(c1)CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417018
Phase Preclinical
Structure Type MOL
InChI Key QCKIBRAZVJGCHQ-FNORWQNLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.95
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO3
MW 269.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.66

Activity Summary

IC50 5 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.8 5.8 1567.0 1
U-937
CHEMBL612794
 IC50 5.67 5.67 2136.0 1
MCF7
CHEMBL387
 IC50 5.46 5.46 3451.0 1
HeLa
CHEMBL399
 IC50 5.45 5.45 3523.0 1
MGC-803
CHEMBL3706566
 IC50 5.35 5.35 4461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1567.0 nM 5.8 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
U-937 IC50 = 2136.0 nM 5.67 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MCF7 IC50 = 3451.0 nM 5.46 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
HeLa IC50 = 3523.0 nM 5.45 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MGC-803 IC50 = 4461.0 nM 5.35 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 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