Compound Detail

CHEMBL317031

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O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317031
Phase	Preclinical
Structure Type	MOL
InChI Key	UOHMQWQGAJAUGT-NFSPSGFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.7

MW (Da)

2.43

ALogP

HBA

HBD

157.6

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 protease CHEMBL243	Ki	9.22	9.1167	0.6	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 protease	Ki	=	0.6	nM	9.22	Inhibitory activity against HIV protease expressed in Escherichia coli	11585445
Human immunodeficiency virus type 1 protease	Ki	=	0.6	nM	9.22	Inhibitory activity against HIV-1 protease (Escherichia coli)	11585446
Human immunodeficiency virus type 1 protease	Ki	=	1.22	nM	8.91	Inhibitory concentration against HIV-1 protease	11543677

PubMed	DOI	Target Context	# Activities
11543677	10.1021/jm001134q	Human immunodeficiency virus type 1 protease	6
11585446	10.1021/jm0011171	MT4	2
11585445	10.1021/jm0011169	Human immunodeficiency virus type 1 protease	1
11585445	10.1021/jm0011169	Human immunodeficiency virus 1	1
11585446	10.1021/jm0011171	Human immunodeficiency virus type 1 protease	1

Data from ChEMBL 36 via Core Engine