Compound Detail

CHEMBL84935

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Cc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84935
Phase	Preclinical
Structure Type	MOL
InChI Key	QSMJJFQXDNSFGZ-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

1.49

ALogP

HBA

HBD

201.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.32

Kd 1 meas. best 9.42

Ki 1 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Folate receptor alpha CHEMBL2121	Kd	9.42	9.42	0.4	1
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	Ki	8.07	8.07	8.5	1
CCRF-CEM CHEMBL382	IC50	7.32	7.32	48.0	1
L1210 CHEMBL386	IC50	6.6	5.475	250.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Folate receptor alpha	Kd	=	0.38	nM	9.42	compound was tested for the ability to function as transport substrates for the ...	9258357
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	8.5	nM	8.07	Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART)...	9258357
CCRF-CEM	IC50	=	48.0	nM	7.32	Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemi...	9258357
L1210	IC50	=	250.0	nM	6.6	Tested for cell growth inhibition against L1210 murine leukemia.	9258357
L1210	IC50	=	45000.0	nM	4.35	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