Compound Detail

CHEMBL289923

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NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL289923
Phase	Preclinical
Structure Type	MOL
InChI Key	YYXQTKSKWJEYRP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

0.38

ALogP

HBA

HBD

188.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Ki 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Folylpolyglutamate synthase, mitochondrial CHEMBL2890	Ki	7.52	7.52	30.0	1
Folylpolyglutamate synthase, mitochondrial CHEMBL3171	Ki	7.19	7.19	64.0	1
Folylpolyglutamate synthase, mitochondrial CHEMBL3171	IC50	6.68	6.68	210.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690	Ki	5.85	5.64	1400.0	2
Dihydrofolate reductase CHEMBL202	IC50	5.7	5.7	2000.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Folylpolyglutamate synthase, mitochondrial	Ki	=	30.0	nM	7.52	In vitro inhibition of mouse liver Folyl-polyglutamate synthase	1578484
Folylpolyglutamate synthase, mitochondrial	Ki	=	64.0	nM	7.19	Potent inhibitor of Folyl-polyglutamate synthase obtained from porcine	1375963
Folylpolyglutamate synthase, mitochondrial	IC50	=	210.0	nM	6.68	Compound was evaluated for the inhibition of Folyl-polyglutamate synthase obtain...	1375963
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	1400.0	nM	5.85	potent inhibitor of GAR Tfase obtained from porcine	1375963
Dihydrofolate reductase	IC50	=	2000.0	nM	5.7	Compound was evaluated for the inhibition of dihydrofolate reductase obtained fr...	1375963
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	3700.0	nM	5.43	In vitro inhibition of glycinamide ribonucleotide formyltransferase from L1210 m...	1578484
Trifunctional purine biosynthetic protein adenosine-3	IC50	=	4800.0	nM	5.32	Compound was evaluated for the inhibition of glycinamide ribonucleotide transfor...	1375963

PubMed	DOI	Target Context	# Activities
1375963	10.1021/jm00089a009	MCF7	18
1375963	10.1021/jm00089a009	Folylpolyglutamate synthase, mitochondrial	2
1375963	10.1021/jm00089a009	Trifunctional purine biosynthetic protein adenosine-3	2
1375963	10.1021/jm00089a009	Thymidylate synthase	1
1375963	10.1021/jm00089a009	Dihydrofolate reductase	1
1375963	10.1021/jm00089a009	Bifunctional purine biosynthesis protein ATIC	1
1578484	10.1021/jm00087a012	Folylpolyglutamate synthase, mitochondrial	1
1578484	10.1021/jm00087a012	Trifunctional purine biosynthetic protein adenosine-3	1

Data from ChEMBL 36 via Core Engine