Compound Detail

CHEMBL5594478

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Cc1ccc(C(C(N)=O)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5594478
Phase	Preclinical
Structure Type	MOL
InChI Key	ONXCYGPZRYWLFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

5.91

ALogP

HBA

HBD

58.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BE(2)-C CHEMBL4483229	IC50	6.54	6.54	290.0	1
SW-620 CHEMBL612262	IC50	6.43	6.43	370.0	1
Unchecked CHEMBL612545	IC50	6.03	6.03	930.0	1
Fibroblast CHEMBL5314315	IC50	4.12	4.12	75700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BE(2)-C	IC50	=	290.0	nM	6.54	Antiproliferative activity against human BE2C cells assessed as reduction in cel...	38432288
SW-620	IC50	=	370.0	nM	6.43	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	38432288
Unchecked	IC50	=	930.0	nM	6.03	Antiproliferative activity against human Kelly cells assessed as reduction in ce...	38432288
Fibroblast	IC50	=	75700.0	nM	4.12	Antiproliferative activity against human fibroblasts assessed as reduction in ce...	38432288

PubMed	DOI	Target Context	# Activities
38432288	10.1016/j.bmcl.2024.129681	BE(2)-C	2
38432288	10.1016/j.bmcl.2024.129681	SW-620	1
38432288	10.1016/j.bmcl.2024.129681	Unchecked	1
38432288	10.1016/j.bmcl.2024.129681	Fibroblast	1

Data from ChEMBL 36 via Core Engine