Compound Detail

CHEMBL1683638

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CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683638
Phase	Preclinical
Structure Type	MOL
InChI Key	JWZHBTRKRUMAIX-OYHYZBQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

731.5

MW (Da)

-1.04

ALogP

HBA

HBD

318.0

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.89

IC50 1 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822	Ki	7.89	7.89	13.0	1
Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002	Ki	7.52	7.52	30.0	1
K562 CHEMBL385	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase 1	Ki	=	13.0	nM	7.89	Inhibition of human IMPDH1 by Spectrophotometry	21324702
Inosine-5'-monophosphate dehydrogenase 2	Ki	=	30.0	nM	7.52	Inhibition of human IMPDH2 by Spectrophotometer	21324702
K562	IC50	=	4700.0	nM	5.33	Antiproliferative activity against human K562 cells after 72 hrs by MTS assay	21324702

PubMed	DOI	Target Context	# Activities
21324702	10.1016/j.bmc.2011.01.042	Inosine-5'-monophosphate dehydrogenase 1	1
21324702	10.1016/j.bmc.2011.01.042	Inosine-5'-monophosphate dehydrogenase 2	1
21324702	10.1016/j.bmc.2011.01.042	K562	1

Data from ChEMBL 36 via Core Engine