Compound Detail

CHEMBL11116

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CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+]([O-])c1cccc2ccccc12)NS(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11116
Phase	Preclinical
Structure Type	MOL
InChI Key	SZMMNWFCIRPMAP-GEYHJAEVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

663.9

MW (Da)

3.72

ALogP

HBA

HBD

147.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	9.35	9.35	0.5	1
CCRF-CEM CHEMBL382	IC50	9.1	9.1	0.8	1
MT2 CHEMBL614184	IC50	8.22	8.22	6.0	1

Parameter	Value	Units	Species
Cmax	376.59	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	IC50	=	0.45	nM	9.35	Inhibitory activity against HIV-1 protease	8568831
CCRF-CEM	IC50	=	0.8	nM	9.1	In vitro inhibitory activity against replication of HIV type-1 virus in CEM cell...	8568831
MT2	IC50	=	6.0	nM	8.22	Antiviral activity against MT-2 cells	8568831

PubMed	DOI	Target Context	# Activities
8568831	10.1021/jm950576c	CCRF-CEM	2
8568831	10.1021/jm950576c	Human immunodeficiency virus type 1 protease	1
8568831	10.1021/jm950576c	MT2	1
8568831	10.1021/jm950576c	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine