Compound Detail

CHEMBL513363

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CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)c(Cl)c1)C2)S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513363
Phase	Preclinical
Structure Type	MOL
InChI Key	YZVOXLFZRQBAIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.9

MW (Da)

3.28

ALogP

HBA

HBD

90.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.46

IC50 1 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.46	8.19	3.5	2
Unchecked CHEMBL612545	IC50	7.28	7.28	52.0	1

Parameter	Value	Units	Species
CL	3.833	mL.min-1.kg-1	Rattus norvegicus
CL	2.5	mL.min-1.kg-1	Canis lupus familiaris
F	7.0	%	Rattus norvegicus
F	41.0	%	Canis lupus familiaris
T1/2	1.36	hr	Rattus norvegicus
T1/2	7.13	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	3.5	nM	8.46	Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c...	19285389
Human immunodeficiency virus 1	EC50	=	12.0	nM	7.92	Antiviral activity against HIV1 3B infected in human MT2 cells after 5 days by c...	19285389
Unchecked	IC50	=	52.0	nM	7.28	Inhibition of HIV integrase strand transfer activity	19285389

PubMed	DOI	Target Context	# Activities
19285389	10.1016/j.bmcl.2009.02.092	Human immunodeficiency virus 1	3
19285389	10.1016/j.bmcl.2009.02.092	Rattus norvegicus	3
19285389	10.1016/j.bmcl.2009.02.092	Canis familiaris	3
19285389	10.1016/j.bmcl.2009.02.092	Unchecked	1

Data from ChEMBL 36 via Core Engine