Compound Detail

CHEMBL238700

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Cc1c(Cc2c(F)cccc2F)nc(N2CCCCCC2)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238700
Phase	Preclinical
Structure Type	MOL
InChI Key	PORPGVSSMFDNBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

3.33

ALogP

HBA

HBD

49.0

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.3

Ki 1 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.3	6.4367	50.0	3
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	Ki	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	50.0	nM	7.3	Antiviral activity against HIV1 NL43 in MT4 cells assessed as inhibition of vira...	17910429
Human immunodeficiency virus type 1 reverse transcriptase	Ki	=	500.0	nM	6.3	Inhibition of HIV1 reverse transcriptase V106A mutant	17910429
Human immunodeficiency virus 1	EC50	=	570.0	nM	6.24	Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in MT4...	17910429
Human immunodeficiency virus 1	EC50	=	1700.0	nM	5.77	Antiviral activity against HIV1 with reverse transcriptase IRLL98 mutation in MT...	17910429

PubMed	DOI	Target Context	# Activities
17910429	10.1021/jm070811e	Human immunodeficiency virus 1	5
17910429	10.1021/jm070811e	Unchecked	3
17910429	10.1021/jm070811e	MT4	1
17910429	10.1021/jm070811e	Human immunodeficiency virus type 1 reverse transcriptase	1

Data from ChEMBL 36 via Core Engine