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Compound Detail

CHEMBL5404135

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Cc1c(/C=C/C(=O)N2CCC=CC2=O)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404135
Phase Preclinical
Structure Type MOL
InChI Key AAZFLHDFEQDQDP-MDZDMXLPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
3.07
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 C17H15NO3
MW 281.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.77

Activity Summary

IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.73 5.73 1854.0 1
U-937
CHEMBL612794
 IC50 5.67 5.67 2136.0 1
MGC-803
CHEMBL3706566
 IC50 5.46 5.46 3426.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1854.0 nM 5.73 Antiproliferative activity against human MCF7 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
MGC-803 IC50 = 3426.0 nM 5.46 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