Compound Detail

CHEMBL3143101

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NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3143101
Phase	Preclinical
Structure Type	MOL
InChI Key	DPZDEWLSXRKQCU-ADVRJHOBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

311.3

MW (Da)

-1.30

ALogP

HBA

HBD

149.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H14FN5O4
MW	311.27
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	0.45

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 3 CHEMBL613132	IC50	8.52	8.52	3.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	8.43	7.4267	3.7	3
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	7.7	7.7	20.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	7.6	7.6	25.0	1
Human alphaherpesvirus 2 CHEMBL370	IC50	7.52	7.52	30.0	1
HFF CHEMBL614071	IC50	6.89	6.03	130.0	4
CCRF-CEM CHEMBL382	IC50	6.71	6.5033	193.0	3
KB CHEMBL398	IC50	5.72	5.72	1900.0	1
L1210 CHEMBL386	IC50	5.5	5.5	3200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 3	IC50	=	3.0	nM	8.52	antiviral activity as 50% inhibitory concentration against VZV	7562946
Human alphaherpesvirus 1	IC50	=	3.7	nM	8.43	Antiviral activity as 50% inhibitory concentration against HSV-1	7562946
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	20.0	nM	7.7	antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase ac...	7562946
Human betaherpesvirus 5	IC50	=	25.0	nM	7.6	antiviral activity in Human cytomegalovirus by plaque assay (HCMV)	7562946
Human alphaherpesvirus 1	IC50	=	30.0	nM	7.52	Antiviral activity as 50% inhibitory concentration against HSV-1	7562946
Human alphaherpesvirus 2	IC50	=	30.0	nM	7.52	Antiviral activity as 50% inhibitory concentration against HSV-2	7562946
HFF	IC50	=	130.0	nM	6.89	Cytotoxicity in human foreskin fibroblast (HFF) stationary by MTT assay	7562946
HFF	IC50	=	160.0	nM	6.8	Cytotoxicity in human foreskin fibroblast (HFF) stationary by MTT assay	7562946
CCRF-CEM	IC50	=	193.0	nM	6.71	cytotoxicity in CEM-SS cells by [3H]Thd uptake	7562946
CCRF-CEM	IC50	=	400.0	nM	6.4	Visual cytotoxicity scored on CEM cells at time of HCMV plaque enumeration	7562946
CCRF-CEM	IC50	=	400.0	nM	6.4	cytotoxicity in CEM-SS cells by visual inspection	7562946
Human alphaherpesvirus 1	IC50	=	470.0	nM	6.33	Antiviral activity in Herpes simplex virus-1 assayed by ELISA in quadruplicate w...	7562946
KB	IC50	=	1900.0	nM	5.72	cell growth inhibition was determined in KB cells in quadruplicate assays	7562946
L1210	IC50	=	3200.0	nM	5.5	antiproliferative activity in L1210 Murine Leukemia in vitro expressed as concen...	7562946
HFF	IC50	=	5500.0	nM	5.26	Visual cytotoxicity scored on HFF cells at time of HCMV plaque enumeration	7562946
HFF	IC50	=	6700.0	nM	5.17	Cytotoxicity in human foreskin fibroblast (HFF) stationary cells as neutral red ...	7562946

Literature References

PubMed	DOI	Target Context	# Activities
7562946	10.1021/jm00020a026	HFF	4
7562946	10.1021/jm00020a026	Human alphaherpesvirus 1	3
7562946	10.1021/jm00020a026	CCRF-CEM	3
7562946	10.1021/jm00020a026	L1210	2
7562946	10.1021/jm00020a026	Human betaherpesvirus 5	2
7562946	10.1021/jm00020a026	Human immunodeficiency virus type 1 reverse transcriptase	1
7562946	10.1021/jm00020a026	KB	1
7562946	10.1021/jm00020a026	Human alphaherpesvirus 2	1
7562946	10.1021/jm00020a026	Human alphaherpesvirus 3	1

Data from ChEMBL 36 via Core Engine