Compound Detail

CHEMBL5573729

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Nc1nc(-c2cnc3ccccn23)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573729
Phase	Preclinical
Structure Type	MOL
InChI Key	OTKPANLGOJZPKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.3

MW (Da)

2.04

ALogP

HBA

HBD

56.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pyruvate kinase PKM CHEMBL1075189	IC50	8.77	8.77	1.7	1
COLO 205 CHEMBL614561	IC50	4.67	4.67	21600.0	1
A549 CHEMBL392	IC50	4.46	4.46	34900.0	1
MCF7 CHEMBL387	IC50	4.44	4.44	36020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pyruvate kinase PKM	IC50	=	1.7	nM	8.77	Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated ...	38408027
COLO 205	IC50	=	21600.0	nM	4.67	Cytotoxicity against human COLO 205 cells expressing PKM2 assessed as inhibition...	38408027
A549	IC50	=	34900.0	nM	4.46	Cytotoxicity against human A549 cells expressing PKM2 assessed as inhibition of ...	38408027
MCF7	IC50	=	36020.0	nM	4.44	Cytotoxicity against human MCF7 cells expressing PKM2 assessed as inhibition of ...	38408027

PubMed	DOI	Target Context	# Activities
38408027	10.1021/acs.jmedchem.3c01512	Pyruvate kinase PKM	1
38408027	10.1021/acs.jmedchem.3c01512	COLO 205	1
38408027	10.1021/acs.jmedchem.3c01512	A549	1
38408027	10.1021/acs.jmedchem.3c01512	MCF7	1

Data from ChEMBL 36 via Core Engine