Compound Detail

CHEMBL60469

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1ncnc2c1c(Br)cn2COC(CO)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60469
Phase	Preclinical
Structure Type	MOL
InChI Key	QTMAZYGAVHCKKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

317.1

MW (Da)

0.10

ALogP

HBA

HBD

106.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H13BrN4O3
MW	317.14
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	0.15

Activity Summary

IC50 15 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	IC50	7.52	6.62	30.0	2
ADMET CHEMBL612558	IC50	6.7	6.3133	200.0	3
Homo sapiens CHEMBL372	IC50	6.22	6.01	600.0	2
L1210 CHEMBL386	IC50	6.15	6.15	710.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	5.82	5.78	1500.0	3
Simplexvirus CHEMBL613316	IC50	5.75	5.75	1800.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	5.7	5.235	2000.0	2
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	IC50	=	30.0	nM	7.52	Inhibition of murine cytomegalo virus in mouse embryo fibroblasts cell lines was...	2163454
ADMET	IC50	=	200.0	nM	6.7	Inhibition of herpes simplex virus type 1(HSV-1) in human foreskin fibroblasts c...	2163454
ADMET	IC50	=	300.0	nM	6.52	Inhibition of herpes simplex virus type 1(HSV-2) in human foreskin fibroblasts c...	2163454
Homo sapiens	IC50	=	600.0	nM	6.22	Inhibition of AD169 strain human cytomegalo virus (HCMV) in human foreskin fibro...	2163454
L1210	IC50	=	710.0	nM	6.15	In vitro inhibition of L1210 cell growth to half of the control rate	2163454
Human betaherpesvirus 5	IC50	=	1500.0	nM	5.82	Antiviral activity against Human cytomegalovirus	19112024
Human betaherpesvirus 5	IC50	=	1600.0	nM	5.8	Inhibition of human cytomegalovirus (HCMV) in plaque reduction assay	2163454
Homo sapiens	IC50	=	1600.0	nM	5.8	Inhibition of human cytomegalo virus (HCMV) in human foreskin fibroblasts cell l...	2163454
Simplexvirus	IC50	=	1800.0	nM	5.75	Antiviral activity against Herpes simplex virus	19112024
Human betaherpesvirus 5	IC50	=	1900.0	nM	5.72	Inhibition of human cytomegalovirus (HCMV) in plaque reduction assay	2163454
ADMET	IC50	=	1900.0	nM	5.72	Inhibition of herpes simplex virus type 1(HSV-1) in mouse embryo fibroblasts cel...	2163454
Mus musculus	IC50	=	1900.0	nM	5.72	Inhibition of herpes simplex virus type 1(HSV-2) in mouse embryo fibroblasts cel...	2163454
Human alphaherpesvirus 1	IC50	=	2000.0	nM	5.7	Inhibition of herpes simplex virus (HSV-1) in plaque reduction assay	2163454
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of herpes simplex virus type 1(HSV-1) in monkey kidney cell was deter...	2163454
Human alphaherpesvirus 1	IC50	=	17000.0	nM	4.77	Inhibition of herpes simplex virus (HSV-1) in yield reduction assay	2163454

Literature References

PubMed	DOI	Target Context	# Activities
2163454	10.1021/jm00169a028	Mus musculus	48
2163454	10.1021/jm00169a028	ADMET	7
2163454	10.1021/jm00169a028	L1210	2
2163454	10.1021/jm00169a028	Human betaherpesvirus 5	2
2163454	10.1021/jm00169a028	Human alphaherpesvirus 1	2
2163454	10.1021/jm00169a028	Homo sapiens	2
2163454	10.1021/jm00169a028	Neoplastic cell line	1
2163454	10.1021/jm00169a028	Unchecked	1
2163454	10.1021/jm00169a028	NON-PROTEIN TARGET	1
19112024	10.1016/j.bmc.2008.11.075	Simplexvirus	1
19112024	10.1016/j.bmc.2008.11.075	Human betaherpesvirus 5	1

Data from ChEMBL 36 via Core Engine