Compound Detail

CHEMBL5403963

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O=C(/C=C/c1coc2ccccc12)N1CCC=C(Br)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403963
Phase	Preclinical
Structure Type	MOL
InChI Key	GKRWWJQKFGFNEE-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.2

MW (Da)

3.48

ALogP

HBA

HBD

50.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	6.14	6.14	723.0	1
MGC-803 CHEMBL3706566	IC50	5.82	5.82	1514.0	1
A549 CHEMBL392	IC50	5.38	5.38	4153.0	1
MCF7 CHEMBL387	IC50	5.37	5.37	4233.0	1
HeLa CHEMBL399	IC50	5.29	5.29	5120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	723.0	nM	6.14	Antiproliferative activity against human U-937 cells assessed as inhibition of c...	36162214
MGC-803	IC50	=	1514.0	nM	5.82	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
A549	IC50	=	4153.0	nM	5.38	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36162214
MCF7	IC50	=	4233.0	nM	5.37	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214
HeLa	IC50	=	5120.0	nM	5.29	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	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