Compound Detail

CHEMBL566812

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Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566812
Phase	Preclinical
Structure Type	MOL
InChI Key	URGJWIFLBWJRMF-JGVFFNPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.2

MW (Da)

-0.13

ALogP

HBA

HBD

223.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.71

Ki 2 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus CHEMBL613758	Ki	7.3	5.69	50.0	2
Unchecked CHEMBL612545	IC50	5.71	5.0733	1960.0	3
DNA polymerase beta CHEMBL2392	IC50	4.72	4.72	19000.0	1
DNA polymerase lambda CHEMBL5367	IC50	4.54	4.54	28700.0	1
DNA polymerase beta CHEMBL4343	IC50	4.51	4.51	30800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus	Ki	=	50.0	nM	7.3	The inhibition of compound was determined by reverse transcriptase assay using R...	2536441
Unchecked	IC50	=	1960.0	nM	5.71	Inhibition of DNA polymerase beta (unknown origin)	-
Unchecked	IC50	=	7170.0	nM	5.14	Inhibition of DNA polymerase alpha (unknown origin)	-
DNA polymerase beta	IC50	=	19000.0	nM	4.72	Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt ...	28595015
DNA polymerase lambda	IC50	=	28700.0	nM	4.54	Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as red...	27409517
DNA polymerase beta	IC50	=	30800.0	nM	4.51	Inhibition of rat recombinant DNA polymerase beta expressed in Escherichia coli ...	24926891
Unchecked	IC50	=	43000.0	nM	4.37	Inhibition of human DNA polymerase gamma using 5' end radiolabeled 24nt DNA/36nt...	28595015
Human immunodeficiency virus	Ki	=	84000.0	nM	4.08	The inhibition of compound was determined by reverse transcriptase assay using D...	2536441

PubMed	DOI	Target Context	# Activities
2536441	10.1021/jm00122a029	Human immunodeficiency virus	2
-	10.1039/C3MD00014A	Unchecked	2
19678643	10.1021/jm801176e	Human immunodeficiency virus type 1 reverse transcriptase	1
24926891	10.1021/np500143k	Unchecked	1
24926891	10.1021/np500143k	DNA polymerase beta	1
24926891	10.1021/np500143k	HCT-116	1
27409517	10.1021/acs.jnatprod.6b00255	Unchecked	1
27409517	10.1021/acs.jnatprod.6b00255	DNA polymerase lambda	1
27409517	10.1021/acs.jnatprod.6b00255	NON-PROTEIN TARGET	1
28595015	10.1021/acs.jmedchem.7b00067	DNA polymerase beta	1
28595015	10.1021/acs.jmedchem.7b00067	Unchecked	1

Data from ChEMBL 36 via Core Engine