Compound Detail

CHEMBL609198

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Nc1ncnc2c1ncn2C1O[C@H](CSCCF)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL609198
Phase	Preclinical
Structure Type	MOL
InChI Key	OYMAPKKTJSEOTI-PUXKXDTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

-0.27

ALogP

HBA

HBD

119.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.0

Ki 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
S-methyl-5'-thioadenosine phosphorylase CHEMBL2663	Ki	5.51	5.51	3100.0	1
MOLT-4 CHEMBL614177	IC50	5.0	5.0	10000.0	1
L5178Y CHEMBL614720	IC50	4.22	4.22	60000.0	1
CCRF-CEM CHEMBL382	IC50	4.12	4.12	75000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
S-methyl-5'-thioadenosine phosphorylase	Ki	=	3100.0	nM	5.51	The inhibitory constant(Ki) for MTA phosphorylase activity was determined by usi...	1908523
MOLT-4	IC50	=	10000.0	nM	5.0	The concentration required to inhibit cell growth by 50% was measured on human M...	1908523
L5178Y	IC50	=	60000.0	nM	4.22	The concentration required to inhibit cell growth by 50% was measured on L5178Y ...	1908523
CCRF-CEM	IC50	=	75000.0	nM	4.12	The concentration required to inhibit cell growth by 50% was measured on human C...	1908523

PubMed	DOI	Target Context	# Activities
1908523	10.1021/jm00112a039	Adenosylhomocysteinase	5
1908523	10.1021/jm00112a039	L1210	4
1908523	10.1021/jm00112a039	L5178Y	4
1908523	10.1021/jm00112a039	S-methyl-5'-thioadenosine phosphorylase	2
1908523	10.1021/jm00112a039	CCRF-CEM	1
1908523	10.1021/jm00112a039	MOLT-4	1

Data from ChEMBL 36 via Core Engine