Compound Detail

CHEMBL117433

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CC(=O)c1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117433
Phase	Preclinical
Structure Type	MOL
InChI Key	KMERLRPVDCNMIX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

1.17

ALogP

HBA

HBD

101.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.14

IC50 1 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	5.29	5.29	5140.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	EC50	5.14	5.14	7300.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	5140.0	nM	5.29	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote...	24657566
NON-PROTEIN TARGET	EC50	=	7300.0	nM	5.14	Concentration required to achieve 50% protection of MT-4 cells against the cytop...	1732552
Human immunodeficiency virus type 1 reverse transcriptase	EC50	=	7300.0	nM	5.14	Inhibitory concentration against HIV-1 reverse transcriptase	9435895

PubMed	DOI	Target Context	# Activities
1732552	10.1021/jm00080a020	NON-PROTEIN TARGET	1
1732552	10.1021/jm00080a020	MT4	1
1732552	10.1021/jm00080a020	Unchecked	1
9435895	10.1021/jm970110p	Human immunodeficiency virus type 1 reverse transcriptase	1
24657566	10.1016/j.ejmech.2014.03.013	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine