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Compound Detail

CHEMBL5397291

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C/C(=C\c1cccc2c1OCO2)C(=O)N1CCC=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397291
Phase Preclinical
Structure Type MOL
InChI Key RPTWBMPIDSHTOH-CSKARUKUSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

319.7
MW (Da)
2.70
ALogP
4
HBA
0
HBD
55.8
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 C16H14ClNO4
MW 319.74
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.06

Activity Summary

IC50 6 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.09 6.09 808.0 1
U-937
CHEMBL612794
 IC50 6.01 6.01 982.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1518.0 1
MGC-803
CHEMBL3706566
 IC50 5.71 5.71 1961.0 1
HepG2
CHEMBL395
 IC50 5.56 5.56 2768.0 1
HeLa
CHEMBL399
 IC50 5.5 5.5 3144.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 808.0 nM 6.09 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
U-937 IC50 = 982.0 nM 6.01 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
A549 IC50 = 1518.0 nM 5.82 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
MGC-803 IC50 = 1961.0 nM 5.71 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
HepG2 IC50 = 2768.0 nM 5.56 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
HeLa IC50 = 3144.0 nM 5.5 Antiproliferative activity against human HeLa 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