Compound Detail

CHEMBL304086

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CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL304086
Phase	Preclinical
Structure Type	MOL
InChI Key	VGAVLLKXJGUABN-MRBLKTHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.9

MW (Da)

4.55

ALogP

HBA

HBD

149.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.6

Ki 2 meas. best 8.92

EC50 1 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus A protease CHEMBL2857	Ki	8.92	8.92	1.2	1
Human immunodeficiency virus type 1 protease CHEMBL243	IC50	8.6	8.6	2.5	1
Human immunodeficiency virus 1 CHEMBL378	EC50	8.43	8.43	3.7	1
Human rhinovirus A protease CHEMBL2857	IC50	7.38	7.38	42.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus A protease	Ki	=	1.2	nM	8.92	Binding affinity against HIV-2 protease	9216835
Human immunodeficiency virus type 1 protease	IC50	=	2.5	nM	8.6	Inhibitory concentration against recombinant HIV-1 protease expressed in Escheri...	9216835
Human immunodeficiency virus 1	EC50	=	3.7	nM	8.43	Inhibitory concentration against HIV-1 strain 111B in acutely infected C8166 T c...	9216835
Human rhinovirus A protease	IC50	=	42.0	nM	7.38	Inhibitory concentration against recombinant HIV-2 protease expressed in Escheri...	9216835

PubMed	DOI	Target Context	# Activities
9216835	10.1021/jm9606608	Human immunodeficiency virus type 1 protease	2
9216835	10.1021/jm9606608	Human rhinovirus A protease	2
9216835	10.1021/jm9606608	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine