Compound Detail

CHEMBL1627210

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N=[S+]([O-])(C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1627210
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQDSSAWVAWKEGU-BPUVTEHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

651.8

MW (Da)

4.30

ALogP

HBA

HBD

145.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	IC50	8.6	8.6	2.5	3
Human immunodeficiency virus 1 CHEMBL378	IC50	6.39	6.39	408.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	IC50	=	2.5	nM	8.6	Inhibition of HIV1 recombinant protease	17822899
Protease	IC50	=	2.5	nM	8.6	Inhibition of HIV1 protease	18829317
Protease	IC50	=	2.5	nM	8.6	Inhibition of recombinant HIV1 protease by fluorescence assay	20138769
Human immunodeficiency virus 1	IC50	=	408.0	nM	6.39	Antiviral activity against HIV1	17822899
Human immunodeficiency virus 1	IC50	=	408.0	nM	6.39	Antiviral activity against HIV1 assessed as inhibition of viral infection by cel...	20138769

PubMed	DOI	Target Context	# Activities
17822899	10.1016/j.bmcl.2007.07.095	Protease	1
17822899	10.1016/j.bmcl.2007.07.095	Human immunodeficiency virus 1	1
18829317	10.1016/j.bmcl.2008.09.044	Protease	1
20138769	10.1016/j.bmc.2010.01.020	Protease	1
20138769	10.1016/j.bmc.2010.01.020	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine