Compound Detail

CHEMBL1195586

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CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1195586
Phase	Preclinical
Structure Type	MOL
InChI Key	PLIGEAXYYNDCDB-RXDXJJGDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

-0.36

ALogP

HBA

HBD

120.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.1

Kd 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.1	9.77	0.1	2
S-methyl-5'-thioadenosine phosphorylase CHEMBL4941	Ki	9.0	9.0	1.0	1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase CHEMBL1250374	Kd	8.0	8.0	10.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.08	nM	10.1	Inhibition of Escherichia coli MTAN assessed as reduction in methylthioadenosine...	22854195
Unchecked	Ki	=	0.36	nM	9.44	Inhibition of Neisseria meningitidis MTAN assessed as reduction in methylthioade...	22854195
S-methyl-5'-thioadenosine phosphorylase	Ki	=	1.0	nM	9.0	Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorol...	22854195
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	Kd	=	10.0	nM	8.0	Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Esc...	19270684

PubMed	DOI	Target Context	# Activities
22854195	10.1016/j.bmc.2012.07.006	Unchecked	2
19270684	10.1038/nchembio.153	5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	1
22854195	10.1016/j.bmc.2012.07.006	S-methyl-5'-thioadenosine phosphorylase	1

Data from ChEMBL 36 via Core Engine