Compound Detail

CHEMBL449611

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CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL449611
Phase	Preclinical
Structure Type	MOL
InChI Key	BJJPNOGMLLUCER-KUTQPOQPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

909.1

MW (Da)

4.07

ALogP

HBA

HBD

233.5

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.82

EC50 2 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	8.82	8.82	1.5	2
Human immunodeficiency virus 1 CHEMBL378	EC50	7.34	7.19	46.0	2
Unchecked CHEMBL612545	Ki	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	1.5	nM	8.82	Inhibition of HIV1 protease by fluorescence microplate assay	19328682
Protease	Ki	=	1.5	nM	8.82	Inhibition of Human immunodeficiency virus 1 protease	-
Human immunodeficiency virus 1	EC50	=	46.0	nM	7.34	Antiviral activity against wild type HIV1 in human SupT1 cells assessed as inhib...	18823110
Human immunodeficiency virus 1	EC50	=	92.0	nM	7.04	Antiviral activity against wild type HIV1 in human SupT1 cells assessed as viral...	18823110
Unchecked	Ki	=	600.0	nM	6.22	Inhibition of SARS CoV N-terminal his-tagged Main protease using Dabcyl-KTSAVLQS...	34798775

PubMed	DOI	Target Context	# Activities
18823110	10.1021/jm800149m	Human immunodeficiency virus 1	4
19328682	10.1016/j.bmcl.2009.03.041	Protease	1
-	10.1007/s00044-012-0350-1	Protease	1
34798775	10.1021/acs.jmedchem.1c00409	Unchecked	1

Data from ChEMBL 36 via Core Engine