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Compound Detail

CHEMBL5417347

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O=C(/C=C/c1coc2ccccc12)N1CCC=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417347
Phase Preclinical
Structure Type MOL
InChI Key UQBVQPGXVUPEFL-BQYQJAHWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

301.7
MW (Da)
3.33
ALogP
3
HBA
0
HBD
50.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO3
MW 301.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.14

Activity Summary

IC50 5 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.39 6.39 406.0 1
MGC-803
CHEMBL3706566
 IC50 5.82 5.82 1513.0 1
HeLa
CHEMBL399
 IC50 5.53 5.53 2975.0 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3313.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4187.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 406.0 nM 6.39 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 1513.0 nM 5.82 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
HeLa IC50 = 2975.0 nM 5.53 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
HepG2 IC50 = 3313.0 nM 5.48 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
MCF7 IC50 = 4187.0 nM 5.38 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 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