Compound Detail

CHEMBL1766194

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Nc1nc(NC2CC2)c2ncn(C[C@H](CF)OCP(=O)(O)O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766194
Phase	Preclinical
Structure Type	MOL
InChI Key	UFZJAPCFBPHQNK-QMMMGPOBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.3

MW (Da)

0.47

ALogP

HBA

HBD

148.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	4.85	4.85	14200.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	4.64	4.64	22800.0	1
Moloney murine sarcoma virus CHEMBL613501	EC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	14200.0	nM	4.85	Antiviral activity against HIV1 3B infected in human CEM cells assessed as inhib...	21429755
Human immunodeficiency virus 2	EC50	=	22800.0	nM	4.64	Antiviral activity against HIV2 ROD infected in human CEM cells assessed as inhi...	21429755
Moloney murine sarcoma virus	EC50	=	50000.0	nM	4.3	Antiviral against Moloney murine sarcoma virus infected in mouse C3H/3T3 cells a...	21429755

PubMed	DOI	Target Context	# Activities
21429755	10.1016/j.bmc.2011.02.050	CCRF-CEM	2
21429755	10.1016/j.bmc.2011.02.050	Human immunodeficiency virus 1	1
21429755	10.1016/j.bmc.2011.02.050	Human immunodeficiency virus 2	1
21429755	10.1016/j.bmc.2011.02.050	Moloney murine sarcoma virus	1
21429755	10.1016/j.bmc.2011.02.050	Adenosine deaminase	1

Data from ChEMBL 36 via Core Engine