Compound Detail

CHEMBL5404863

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1C=CCCN1C(=O)/C=C/c1coc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404863
Phase	Preclinical
Structure Type	MOL
InChI Key	HUTFXEUENSWVRU-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.3

MW (Da)

2.76

ALogP

HBA

HBD

50.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.49	5.49	3227.0	1
HeLa CHEMBL399	IC50	5.37	5.37	4222.0	1
MGC-803 CHEMBL3706566	IC50	5.3	5.3	4994.0	1
U-937 CHEMBL612794	IC50	5.3	5.3	4957.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	3227.0	nM	5.49	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	36162214
HeLa	IC50	=	4222.0	nM	5.37	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	36162214
MGC-803	IC50	=	4994.0	nM	5.3	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	36162214
U-937	IC50	=	4957.0	nM	5.3	Antiproliferative activity against human U-937 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