Compound Detail

CHEMBL488059

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Cc1cc(C(F)(F)F)nc(N2C(=O)CSC2c2c(Br)cccc2Br)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL488059
Phase	Preclinical
Structure Type	MOL
InChI Key	MXDXPXDVTLJQTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.1

MW (Da)

5.11

ALogP

HBA

HBD

46.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.5	6.47	320.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	320.0	nM	6.5	Antiviral activity against HIV1 3B replication in human MT4 cells assessed as in...	18242784
Human immunodeficiency virus 1	EC50	=	360.0	nM	6.44	Antiviral activity against HIV1 3B replication in human CEM cells assessed as in...	18242784

PubMed	DOI	Target Context	# Activities
18242784	10.1016/j.ejmech.2007.12.015	Human immunodeficiency virus 1	2
18242784	10.1016/j.ejmech.2007.12.015	Unchecked	2
18242784	10.1016/j.ejmech.2007.12.015	Human immunodeficiency virus 2	2
18947995	10.1016/j.bmcl.2008.10.023	Replicase polyprotein 1ab	1
18947995	10.1016/j.bmcl.2008.10.023	Hepatitis C virus	1
18947995	10.1016/j.bmcl.2008.10.023	Unchecked	1
18242784	10.1016/j.ejmech.2007.12.015	MT4	1
18242784	10.1016/j.ejmech.2007.12.015	Human immunodeficiency virus type 1 reverse transcriptase	1
18242784	10.1016/j.ejmech.2007.12.015	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine