Compound Detail

CHEMBL5394442

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O=C1C(Br)=CCCN1C/C=C/c1ccc2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5394442
Phase	Preclinical
Structure Type	MOL
InChI Key	NIFFZPVYWHBNSR-DUXPYHPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.2

MW (Da)

3.76

ALogP

HBA

HBD

33.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	6.86	6.86	139.0	1
MGC-803 CHEMBL3706566	IC50	5.72	5.72	1922.0	1
HeLa CHEMBL399	IC50	5.44	5.44	3600.0	1
HepG2 CHEMBL395	IC50	5.41	5.41	3889.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	139.0	nM	6.86	Antiproliferative activity against human U-937 cells assessed as inhibition of c...	36162214
MGC-803	IC50	=	1922.0	nM	5.72	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
HeLa	IC50	=	3600.0	nM	5.44	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36162214
HepG2	IC50	=	3889.0	nM	5.41	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	36162214

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