Compound Detail

CHEMBL85871

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Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL85871
Phase	Preclinical
Structure Type	MOL
InChI Key	NQIQMFMYULMMGE-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

1.18

ALogP

HBA

HBD

201.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.51

Kd 1 meas. best 9.81

Ki 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Folate receptor alpha CHEMBL2121	Kd	9.81	9.81	0.2	1
L1210 CHEMBL386	IC50	7.51	6.13	31.0	2
CCRF-CEM CHEMBL382	IC50	7.5	7.5	32.0	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	Ki	7.46	7.46	35.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Folate receptor alpha	Kd	=	0.153	nM	9.81	compound was tested for the ability to function as transport substrates for the ...	9258357
L1210	IC50	=	31.0	nM	7.51	Tested for cell growth inhibition against L1210 murine leukemia.	9258357
CCRF-CEM	IC50	=	32.0	nM	7.5	Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemi...	9258357
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	35.0	nM	7.46	Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART)...	9258357
L1210	IC50	=	18000.0	nM	4.75	Tested for cell growth inhibition against L1210/CI920 cell line.	9258357

PubMed	DOI	Target Context	# Activities
9258357	10.1021/jm9607459	L1210	3
9258357	10.1021/jm9607459	Trifunctional purine biosynthetic protein adenosine-3	1
9258357	10.1021/jm9607459	CCRF-CEM	1
9258357	10.1021/jm9607459	Folylpolyglutamate synthase, mitochondrial	1
9258357	10.1021/jm9607459	Folate receptor alpha	1

Data from ChEMBL 36 via Core Engine