Compound Detail

CHEMBL31176

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Nc1nc(N)c(CCCNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c2)c(O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31176
Phase	Preclinical
Structure Type	MOL
InChI Key	AOYAXFYMQQHMIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.4

MW (Da)

0.58

ALogP

HBA

HBD

213.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.48	7.48	33.0	1
MOLT-4 CHEMBL614177	IC50	6.16	5.13	700.0	2
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	33.0	nM	7.48	In vitro inhibition of growth of MCF-7 human breast adenocarcinoma using 72 hour...	1573633
MOLT-4	IC50	=	700.0	nM	6.16	Compound was evaluated for inhibition of [3H]methotrexate uptake into MOLT-4 cel...	1573633
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	3100.0	nM	5.51	In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as c...	1573633
MOLT-4	IC50	=	79300.0	nM	4.1	In vitro inhibitory activity against MOLT-4 T-cell leukemia cell AICAR transform...	1573633

PubMed	DOI	Target Context	# Activities
1573633	10.1021/jm00086a008	MOLT-4	2
1573633	10.1021/jm00086a008	Folylpolyglutamate synthase, mitochondrial	2
1573633	10.1021/jm00086a008	Trifunctional purine biosynthetic protein adenosine-3	1
1573633	10.1021/jm00086a008	MCF7	1

Data from ChEMBL 36 via Core Engine