Compound Detail

CHEMBL84045

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c(O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84045
Phase	Preclinical
Structure Type	MOL
InChI Key	YHRWDSHFZKASFT-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

1.12

ALogP

HBA

HBD

201.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.92

Ki 1 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972	Ki	6.08	6.08	825.0	1
CCRF-CEM CHEMBL382	IC50	4.92	4.92	12000.0	1
L1210 CHEMBL386	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trifunctional purine biosynthetic protein adenosine-3	Ki	=	825.0	nM	6.08	Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART)...	9258357
CCRF-CEM	IC50	=	12000.0	nM	4.92	Tested for cell growth inhibition against CCRF-CEM a human lymphoblastic leukemi...	9258357
L1210	IC50	=	15000.0	nM	4.82	Tested for cell growth inhibition against L1210 murine leukemia.	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