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Compound Detail

CHEMBL5401779

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O=C(/C=C/c1ccc2occc2c1)N1CCC=C(Br)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401779
Phase Preclinical
Structure Type MOL
InChI Key JLZSGAFMKSSLJU-GQCTYLIASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

346.2
MW (Da)
3.48
ALogP
3
HBA
0
HBD
50.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12BrNO3
MW 346.18
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.13 6.13 740.0 1
MGC-803
CHEMBL3706566
 IC50 5.76 5.76 1743.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 740.0 nM 6.13 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36162214
MGC-803 IC50 = 1743.0 nM 5.76 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