Compound Detail

CHEMBL78101

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Nc1nc(O)c2ncn([C@H]3CC[C@@H](CO)O3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL78101
Phase	Preclinical
Structure Type	MOL
InChI Key	OCLZPNCLRLDXJC-NTSWFWBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.2

MW (Da)

-0.22

ALogP

HBA

HBD

119.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.52

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis B virus CHEMBL613497	EC50	6.52	6.25	300.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis B virus	EC50	=	300.0	nM	6.52	Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc...	37216809
Hepatitis B virus	EC50	=	660.0	nM	6.18	Antiviral activity against adefovir-resistant HBV infected in human HepG2 cells ...	37216809
Hepatitis B virus	EC50	=	890.0	nM	6.05	Antiviral activity against lamivudine resistant HBV infected in human HepG2 cell...	37216809

PubMed	DOI	Target Context	# Activities
2329551	10.1021/jm00167a002	Human immunodeficiency virus 1	8
2033586	10.1021/jm00109a012	ATH-8 cell line	4
37216809	10.1016/j.ejmech.2023.115455	Hepatitis B virus	3
1619614	10.1021/jm00091a001	ADMET	2
-	10.1016/0960-894X(96)00293-4	ADMET	2
-	10.1016/0960-894X(96)00293-4	CCRF-CEM	2
-	10.1016/0960-894X(96)00293-4	HepG2	2
2342052	10.1021/jm00168a006	ADMET	2
17696514	10.1021/jm070391t	Mycobacterium tuberculosis	2
37216809	10.1016/j.ejmech.2023.115455	Huh-7	2
2033586	10.1021/jm00109a012	No relevant target	1
2033586	10.1021/jm00109a012	Unchecked	1
17696514	10.1021/jm070391t	Mycobacterium avium	1

Data from ChEMBL 36 via Core Engine