Compound Detail

CHEMBL5403201

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O=C1C=CCCN1C(=O)/C=C/c1cnc2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5403201
Phase	Preclinical
Structure Type	MOL
InChI Key	OKKZHFHHDFMPOA-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

1.96

ALogP

HBA

HBD

63.2

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.13	6.13	749.0	1
U-937 CHEMBL612794	IC50	6.12	6.12	766.0	1
MGC-803 CHEMBL3706566	IC50	5.76	5.76	1735.0	1
A549 CHEMBL392	IC50	5.56	5.56	2777.0	1
HepG2 CHEMBL395	IC50	5.45	5.45	3577.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	749.0	nM	6.13	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36162214
U-937	IC50	=	766.0	nM	6.12	Antiproliferative activity against human U-937 cells assessed as inhibition of c...	36162214
MGC-803	IC50	=	1735.0	nM	5.76	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
A549	IC50	=	2777.0	nM	5.56	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36162214
HepG2	IC50	=	3577.0	nM	5.45	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