Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5402895

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1C=CCCN1C(=O)/C=C/c1cc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402895
Phase Preclinical
Structure Type MOL
InChI Key SVLSRICACIGWIA-CMDGGOBGSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.76
ALogP
3
HBA
0
HBD
50.5
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 C16H13NO3
MW 267.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.60

Activity Summary

IC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.19 6.19 651.0 1
U-937
CHEMBL612794
 IC50 6.06 6.06 866.0 1
HeLa
CHEMBL399
 IC50 5.78 5.78 1667.0 1
MCF7
CHEMBL387
 IC50 5.75 5.75 1768.0 1
MGC-803
CHEMBL3706566
 IC50 5.64 5.64 2307.0 1
HepG2
CHEMBL395
 IC50 5.4 5.4 3953.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 651.0 nM 6.19 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
U-937 IC50 = 866.0 nM 6.06 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
HeLa IC50 = 1667.0 nM 5.78 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 1768.0 nM 5.75 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
MGC-803 IC50 = 2307.0 nM 5.64 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
HepG2 IC50 = 3953.0 nM 5.4 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