Compound Detail

CHEMBL3683757

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)co3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3683757
Phase	Preclinical
Structure Type	MOL
InChI Key	KPIVTKIBGPQLAU-AJQTZOPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.8

MW (Da)

4.31

ALogP

HBA

HBD

142.3

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Ki 2 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protease CHEMBL2366517	Ki	9.22	9.22	0.6	1
Unchecked CHEMBL612545	Ki	9.2	9.2	0.6	1
Protease CHEMBL2366517	IC50	7.7	7.7	20.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	6.24	6.24	581.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protease	Ki	=	0.6	nM	9.22	Inhibition Assay: Without being bound by theory, it is suggested that the compou...	-
Unchecked	Ki	=	0.63	nM	9.2	Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr...	28434781
Protease	IC50	=	20.0	nM	7.7	Inhibition Assay: Without being bound by theory, it is suggested that the compou...	-
Human immunodeficiency virus 1	IC50	=	581.0	nM	6.24	Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as redu...	28434781

PubMed	DOI	Target Context	# Activities
28434781	10.1016/j.bmc.2017.04.005	Human immunodeficiency virus 1	1
28434781	10.1016/j.bmc.2017.04.005	Unchecked	1

Data from ChEMBL 36 via Core Engine