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Compound Detail

CHEMBL5408109

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

Basic Information

ChEMBL ID CHEMBL5408109
Phase Preclinical
Structure Type MOL
InChI Key YMSDHKDVBNLRDY-VOTSOKGWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

350.2
MW (Da)
2.47
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12BrNO4
MW 350.17
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.18

Activity Summary

IC50 6 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.6 6.6 251.0 1
HepG2
CHEMBL395
 IC50 6.08 6.08 838.0 1
A549
CHEMBL392
 IC50 5.46 5.46 3471.0 1
HeLa
CHEMBL399
 IC50 5.46 5.46 3477.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4430.0 1
MGC-803
CHEMBL3706566
 IC50 5.34 5.34 4527.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 251.0 nM 6.6 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
HepG2 IC50 = 838.0 nM 6.08 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36162214
A549 IC50 = 3471.0 nM 5.46 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36162214
HeLa IC50 = 3477.0 nM 5.46 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36162214
MCF7 IC50 = 4430.0 nM 5.35 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36162214
MGC-803 IC50 = 4527.0 nM 5.34 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