Compound Detail

CHEMBL5408579

Enter ChEMBL ID:

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

C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(/C=C/CC(=O)NO)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5408579
Phase	Preclinical
Structure Type	MOL
InChI Key	LTQYHLRYCLMQNY-XYXUZSOXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

3.27

ALogP

HBA

HBD

106.6

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BE(2)-C CHEMBL4483229	IC50	7.35	7.35	45.0	1
HCT-116 CHEMBL394	IC50	6.21	6.21	620.0	1
A549 CHEMBL392	IC50	5.9	5.9	1260.0	1
U-87 MG CHEMBL614247	IC50	5.67	5.67	2145.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BE(2)-C	IC50	=	45.0	nM	7.35	Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ...	37563016
HCT-116	IC50	=	620.0	nM	6.21	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M...	37563016
A549	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	37563016
U-87 MG	IC50	=	2145.0	nM	5.67	Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M...	37563016

PubMed	DOI	Target Context	# Activities
37563016	10.1016/j.bmc.2023.117437	BE(2)-C	1
37563016	10.1016/j.bmc.2023.117437	A549	1
37563016	10.1016/j.bmc.2023.117437	U-87 MG	1
37563016	10.1016/j.bmc.2023.117437	HCT-116	1

Data from ChEMBL 36 via Core Engine