Compound Detail

CHEMBL5440334

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5440334
Phase	Preclinical
Structure Type	MOL
InChI Key	PVWHETLDZLZCTN-WFNSPDMASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.4

MW (Da)

2.88

ALogP

HBA

HBD

106.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BE(2)-C CHEMBL4483229	IC50	7.46	7.46	35.0	1
HCT-116 CHEMBL394	IC50	7.22	7.22	60.0	1
U-87 MG CHEMBL614247	IC50	7.14	7.14	72.0	1
A549 CHEMBL392	IC50	7.08	7.08	84.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BE(2)-C	IC50	=	35.0	nM	7.46	Antiproliferative activity against human BE2C cells incubated for 48 hrs by MTT ...	37563016
HCT-116	IC50	=	60.0	nM	7.22	Antiproliferative activity against human HCT-116 cells incubated for 48 hrs by M...	37563016
U-87 MG	IC50	=	72.0	nM	7.14	Antiproliferative activity against human U-87 MG cells incubated for 48 hrs by M...	37563016
A549	IC50	=	84.0	nM	7.08	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	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