Compound Detail

CHEMBL4127663

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127663
Phase	Preclinical
Structure Type	MOL
InChI Key	BLAAHOHPTRRHEE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

1.59

ALogP

HBA

HBD

93.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.0

IC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	EC50	9.0	8.025	1.0	2
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	8.52	8.52	3.0	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	EC50	=	1.0	nM	9.0	Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ...	29779976
Human immunodeficiency virus type 1 integrase	IC50	=	3.0	nM	8.52	Inhibition of HIV1 integrase strand transfer activity	29779976
Human immunodeficiency virus type 1 integrase	EC50	=	90.0	nM	7.05	Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ...	29779976

PubMed	DOI	Target Context	# Activities
29779976	10.1016/j.bmcl.2018.05.027	Human immunodeficiency virus type 1 integrase	3
29779976	10.1016/j.bmcl.2018.05.027	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine