Compound Detail

CHEMBL5532051

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C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc5ccccc5o4)ncnc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5532051
Phase	Preclinical
Structure Type	MOL
InChI Key	PBUVACFYUVHBJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.4

MW (Da)

4.41

ALogP

HBA

HBD

85.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.18	5.18	6530.0	1
HepG2 CHEMBL395	IC50	4.91	4.91	12220.0	1
KYSE-150 cell line CHEMBL613998	IC50	4.87	4.87	13540.0	1
MDA-MB-435 CHEMBL614697	IC50	4.7	4.7	20120.0	1
HUVEC CHEMBL613979	IC50	4.1	4.1	79160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	6530.0	nM	5.18	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38643670
HepG2	IC50	=	12220.0	nM	4.91	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	38643670
KYSE-150 cell line	IC50	=	13540.0	nM	4.87	Antiproliferative activity against human KYSE-150 cells assessed as inhibition o...	38643670
MDA-MB-435	IC50	=	20120.0	nM	4.7	Antiproliferative activity against human MDA-MB-435 cells assessed as inhibition...	38643670
HUVEC	IC50	=	79160.0	nM	4.1	Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated...	38643670

PubMed	DOI	Target Context	# Activities
38643670	10.1016/j.ejmech.2024.116415	MDA-MB-435	1
38643670	10.1016/j.ejmech.2024.116415	MDA-MB-231	1
38643670	10.1016/j.ejmech.2024.116415	KYSE-150 cell line	1
38643670	10.1016/j.ejmech.2024.116415	HepG2	1
38643670	10.1016/j.ejmech.2024.116415	HUVEC	1

Data from ChEMBL 36 via Core Engine