Compound Detail

CHEMBL325731

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325731
Phase	Preclinical
Structure Type	MOL
InChI Key	BFOOFWVAELCGMN-AKUVXLQWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

867.1

MW (Da)

1.94

ALogP

HBA

HBD

223.3

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 4.37

IC50 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	7.42	7.42	38.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.37	4.37	43000.0	1

Parameter	Value	Units	Species
Cmax	1160.0	nM	Rattus norvegicus
F	11.0	%	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	IC50	=	38.0	nM	7.42	Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay	8426362
Human immunodeficiency virus 1	EC50	=	43000.0	nM	4.37	In vitro for inhibition of cytopathic effect of HIV-1 3B in MT-4 lymphocytes.	8426362

PubMed	DOI	Target Context	# Activities
8426362	10.1021/jm00055a003	ADMET	2
8426362	10.1021/jm00055a003	Rattus norvegicus	2
8426362	10.1021/jm00055a003	Human immunodeficiency virus type 1 protease	1
8426362	10.1021/jm00055a003	Human immunodeficiency virus 1	1
8426362	10.1021/jm00055a003	MT4	1

Data from ChEMBL 36 via Core Engine