Compound Detail

CHEMBL3976812

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Cc1cn([C@H]2C[C@@H](OCP(=O)(O)O)CO2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3976812
Phase	Preclinical
Structure Type	MOL
InChI Key	ICGMUOZWOCLUNS-HTQZYQBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.2

MW (Da)

-0.72

ALogP

HBA

HBD

130.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	5.18	5.18	6590.0	1
Unchecked CHEMBL612545	EC50	5.18	5.18	6590.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.63	4.5333	23550.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	6590.0	nM	5.18	Anti-HIV activity against HIV-1 3B infected in human MT4 cells assessed as prote...	34000485
Unchecked	EC50	=	6590.0	nM	5.18	Anti-HIV activity against HIV-2 isolate ROD infected in human MT4 cells assessed...	34000485
NON-PROTEIN TARGET	EC50	=	23550.0	nM	4.63	Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as prot...	27748590
NON-PROTEIN TARGET	EC50	=	27070.0	nM	4.57	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote...	27748590
NON-PROTEIN TARGET	EC50	=	40200.0	nM	4.4	Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess...	27748590

PubMed	DOI	Target Context	# Activities
27748590	10.1021/acs.jmedchem.6b01260	NON-PROTEIN TARGET	6
27748590	10.1021/acs.jmedchem.6b01260	Unchecked	2
27748590	10.1021/acs.jmedchem.6b01260	ADMET	1
34000485	10.1016/j.ejmech.2021.113513	Human immunodeficiency virus 1	1
34000485	10.1016/j.ejmech.2021.113513	Unchecked	1

Data from ChEMBL 36 via Core Engine