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Compound Detail

CHEMBL5426418

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O=C(/C=C/c1cc2c(cc1Br)OCO2)N1CCC=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426418
Phase Preclinical
Structure Type MOL
InChI Key RKJFNMLFVCOCOV-ONEGZZNKSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
3.07
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11BrClNO4
MW 384.61
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

IC50 4 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.12 6.12 764.0 1
MGC-803
CHEMBL3706566
 IC50 5.84 5.84 1431.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4344.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 764.0 nM 6.12 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 1431.0 nM 5.84 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 36162214
A549 IC50 = 4344.0 nM 5.36 Antiproliferative activity against human A549 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