Compound Detail

CHEMBL47316

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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4ccc5c(c4)OCO5)C(=O)O)cc3)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL47316
Phase	Preclinical
Structure Type	MOL
InChI Key	HVZXLOSEEOVRQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.5

MW (Da)

1.53

ALogP

HBA

HBD

229.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	9.41	7.4833	0.4	3
Dihydrofolate reductase CHEMBL4564	IC50	7.35	7.35	45.0	1
Homo sapiens CHEMBL372	IC50	6.85	6.425	140.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	0.39	nM	9.41	Compound was tested for its inhibitory concentration to inhibit the growth of wi...	3462394
L1210	IC50	=	3.2	nM	8.49	Compound was tested for its inhibitory concentration to inhibit the growth of wi...	3462394
Dihydrofolate reductase	IC50	=	45.0	nM	7.35	Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd...	3462394
Homo sapiens	IC50	=	140.0	nM	6.85	Compound was tested for its inhibitory concentration against human leukemic lymp...	3462394
Homo sapiens	IC50	=	1000.0	nM	6.0	Compound was tested for its inhibitory concentration against human leukemic lymp...	3462394
L1210	IC50	=	28000.0	nM	4.55	Compound was tested for its inhibitory concentration to inhibit the growth of wi...	3462394

PubMed	DOI	Target Context	# Activities
3462394	10.1021/jm00159a023	Mus musculus	12
3462394	10.1021/jm00159a023	L1210	3
3462394	10.1021/jm00159a023	Dihydrofolate reductase	2
3462394	10.1021/jm00159a023	Homo sapiens	2

Data from ChEMBL 36 via Core Engine