Compound Detail

CHEMBL157102

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Nc1ncnc2c1ncn2/C=C1/CC1(CO)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL157102
Phase	Preclinical
Structure Type	MOL
InChI Key	PXYOVTOZMPOHBK-UQCOIBPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

247.3

MW (Da)

-0.38

ALogP

HBA

HBD

110.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 11 meas. best 5.62

IC50 6 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human betaherpesvirus 5 CHEMBL371	EC50	5.62	5.23	2400.0	4
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.01	5.01	9700.0	1
MEF CHEMBL614342	EC50	5.01	5.01	9700.0	1
Human betaherpesvirus 5 CHEMBL371	IC50	4.92	4.92	12000.0	1
Human gammaherpesvirus 4 CHEMBL613124	EC50	4.8	4.8	16000.0	1
BK polyomavirus CHEMBL4888480	EC50	4.39	4.39	40800.0	1
Human alphaherpesvirus 1 CHEMBL377	EC50	4.3	4.3	50000.0	1
Human gammaherpesvirus 8 CHEMBL612780	IC50	4.24	4.24	57000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human betaherpesvirus 5	EC50	=	2400.0	nM	5.62	Effective concentration for antiviral activity against towne strain of human cyt...	15634003
Human betaherpesvirus 5	EC50	=	3600.0	nM	5.44	In vitro effective concentration required to inhibit towne strain of human cytom...	14736238
MEF	EC50	=	9700.0	nM	5.01	In vitro effective concentration required to inhibit murine cytomegalovirus (MCM...	14736238
NON-PROTEIN TARGET	EC50	=	9700.0	nM	5.01	Effective concentration for antiviral activity against AD169 strain of murine cy...	15634003
Human betaherpesvirus 5	EC50	=	11700.0	nM	4.93	In vitro effective concentration required to inhibit AD169 strain of human cytom...	14736238
Human betaherpesvirus 5	EC50	=	11700.0	nM	4.93	Effective concentration for antiviral activity against AD169 strain of human cyt...	15634003
Human betaherpesvirus 5	IC50	=	12000.0	nM	4.92	Antiviral activity against Human cytomegalovirus	19112024
Human gammaherpesvirus 4	EC50	=	16000.0	nM	4.8	In vitro effective concentration required to inhibit Epstein-Barr virus (EBV) re...	14736238
BK polyomavirus	EC50	=	40800.0	nM	4.39	Antimicrobial activity against BK polyomavirus ATCC VR837 infected in human WI38...	18285481
Human alphaherpesvirus 1	EC50	=	50000.0	nM	4.3	Effective concentration required to inhibit herpes simplex virus 1 in BSC-1 cell...	15634003
Human gammaherpesvirus 8	IC50	=	57000.0	nM	4.24	Antiviral activity against Human herpesvirus 8	19112024

PubMed	DOI	Target Context	# Activities
14736238	10.1021/jm030316s	Human gammaherpesvirus 4	3
14736238	10.1021/jm030316s	Human betaherpesvirus 5	3
15634003	10.1021/jm040149b	Human alphaherpesvirus 1	3
15634003	10.1021/jm040149b	Human gammaherpesvirus 4	2
15634003	10.1021/jm040149b	HFF	2
15634003	10.1021/jm040149b	Human betaherpesvirus 5	2
15634003	10.1021/jm040149b	NON-PROTEIN TARGET	2
15634003	10.1021/jm040149b	Human alphaherpesvirus 2	2
15634003	10.1021/jm040149b	Daudi	1
18285481	10.1128/aac.01241-07	Unchecked	1
19112024	10.1016/j.bmc.2008.11.075	Human gammaherpesvirus 4	1
15634003	10.1021/jm040149b	Molecular identity unknown	1
15634003	10.1021/jm040149b	MEF	1
15634003	10.1021/jm040149b	ADMET	1
15634003	10.1021/jm040149b	Hepatitis B virus	1
14736238	10.1021/jm030316s	HepG2	1
14736238	10.1021/jm030316s	Hepatitis B virus	1
14736238	10.1021/jm030316s	Human alphaherpesvirus 3	1
14736238	10.1021/jm030316s	Murid betaherpesvirus 1	1
14736238	10.1021/jm030316s	MEF	1

Data from ChEMBL 36 via Core Engine