Compound Detail

CHEMBL5395425

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Cc1c(/C=C/CN2CCC=C(Br)C2=O)sc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5395425
Phase	Preclinical
Structure Type	MOL
InChI Key	NXBUGMFLXVSLLB-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.3

MW (Da)

4.73

ALogP

HBA

HBD

20.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	6.26	6.26	546.0	1
MGC-803 CHEMBL3706566	IC50	5.65	5.65	2238.0	1
HeLa CHEMBL399	IC50	5.3	5.3	4969.0	1
HepG2 CHEMBL395	IC50	5.25	5.25	5598.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	546.0	nM	6.26	Antiproliferative activity against human U-937 cells assessed as inhibition of c...	36162214
MGC-803	IC50	=	2238.0	nM	5.65	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
HeLa	IC50	=	4969.0	nM	5.3	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36162214
HepG2	IC50	=	5598.0	nM	5.25	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