Compound Detail

CHEMBL45572

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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)N[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)C(=O)O)cc3)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL45572
Phase	Preclinical
Structure Type	MOL
InChI Key	IXWQBJKCIWPCJL-GXBINLNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.7

MW (Da)

2.24

ALogP

HBA

HBD

211.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL4564	IC50	7.0	7.0	100.0	1
L1210 CHEMBL386	IC50	6.29	5.6867	510.0	3
Homo sapiens CHEMBL372	IC50	5.35	5.075	4500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	100.0	nM	7.0	Compound was tested for its inhibitory concentration to inhibit the enzyme Dihyd...	3462394
L1210	IC50	=	510.0	nM	6.29	Compound was tested for its inhibitory concentration to inhibit the growth of wi...	3462394
L1210	IC50	=	680.0	nM	6.17	Compound was tested for its inhibitory concentration to inhibit the growth of wi...	3462394
Homo sapiens	IC50	=	4500.0	nM	5.35	Compound was tested for its inhibitory concentration against human leukemic lymp...	3462394
Homo sapiens	IC50	=	16000.0	nM	4.8	Compound was tested for its inhibitory concentration against human leukemic lymp...	3462394
L1210	IC50	=	25000.0	nM	4.6	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	9
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