Compound Detail

CHEMBL3683778

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3683778
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHCCHBWXFODCGA-LBFZIJHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

704.9

MW (Da)

5.49

ALogP

HBA

HBD

129.1

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.5

Ki 2 meas. best 10.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.6	10.6	0.0	1
Protease CHEMBL2366517	Ki	8.4	8.4	4.0	1
Protease CHEMBL2366517	IC50	7.5	7.5	32.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	7.16	7.16	69.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.025	nM	10.6	Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr...	28434781
Protease	Ki	=	4.015	nM	8.4	Inhibition Assay: Without being bound by theory, it is suggested that the compou...	-
Protease	IC50	=	32.0	nM	7.5	Inhibition Assay: Without being bound by theory, it is suggested that the compou...	-
Human immunodeficiency virus 1	IC50	=	69.0	nM	7.16	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