Compound Detail

CHEMBL522322

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COc1ccc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522322
Phase	Preclinical
Structure Type	MOL
InChI Key	BLZAFNQIOBRKRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

2.35

ALogP

HBA

HBD

91.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	9.64	9.64	0.2	1
Unchecked CHEMBL612545	EC50	9.64	9.64	0.2	2

Parameter	Value	Units	Species
CL	5.2	mL.min-1.kg-1	Rattus norvegicus
Cmax	7592.83	nM	Rattus norvegicus
F	107.0	%	Rattus norvegicus
MRT	1.7	hr	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus
T1/2	1.85	hr	Rattus norvegicus
Tmax	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	0.23	nM	9.64	Antiviral activity against pseudotype HIV1 JRFL infected in human HeLa67 cells e...	19251416
Unchecked	EC50	=	0.23	nM	9.64	Inhibition of HIV1 gp120 binding to CD4 in human HeLa cells by cell fusion assay	20149491
Unchecked	EC50	=	0.2291	nM	9.64	Inhibition of HIV1 gp120 binding to CD4 in human HeLa cells by cell fusion assay	20149491

PubMed	DOI	Target Context	# Activities
19251416	10.1016/j.bmcl.2009.02.040	Rattus norvegicus	8
20149491	10.1016/j.ejmech.2010.01.011	Unchecked	2
19251416	10.1016/j.bmcl.2009.02.040	Human immunodeficiency virus 1	1
19251416	10.1016/j.bmcl.2009.02.040	ADMET	1

Data from ChEMBL 36 via Core Engine