Compound Detail

CHEMBL274258

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COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CC(C)C)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL274258
Phase	Preclinical
Structure Type	MOL
InChI Key	KKQNLSNYKDUDIL-LEAFIULHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

577.7

MW (Da)

4.31

ALogP

HBA

HBD

123.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.05	7.81	9.0	2
Human immunodeficiency virus CHEMBL613758	EC50	7.03	6.63	94.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	9.0	nM	8.05	Antiviral activity against HIV1 in the absence of human serum	16203141
Human immunodeficiency virus 1	EC50	=	27.0	nM	7.57	Antiviral activity against HIV1 in the presence of 50% human serum	16203141
Human immunodeficiency virus	EC50	=	94.0	nM	7.03	Antiviral activity against indinavir resistant HIV IND-R mutant strain	16203141
Human immunodeficiency virus	EC50	=	586.0	nM	6.23	Antiviral activity against Lopinavir resistant HIV A17 mutant strain	16203141

PubMed	DOI	Target Context	# Activities
16203141	10.1016/j.bmcl.2005.08.093	Human immunodeficiency virus 1	2
16203141	10.1016/j.bmcl.2005.08.093	Human immunodeficiency virus	2
16203141	10.1016/j.bmcl.2005.08.093	Human immunodeficiency virus type 1 protease	1

Data from ChEMBL 36 via Core Engine