Compound Detail

CHEMBL385951

Enter ChEMBL ID:

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

O=C(NCc1ccccc1)c1nc(-c2ccccc2)nc(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL385951
Phase	Preclinical
Structure Type	MOL
InChI Key	ITGIJXNVDRVUAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.3

MW (Da)

2.48

ALogP

HBA

HBD

95.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.16

EC50 1 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	7.16	6.13	70.0	2
Human immunodeficiency virus 1 CHEMBL378	EC50	5.25	5.25	5650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	70.0	nM	7.16	Inhibition of HIV integrase by strand transfer assay	17154493
Human immunodeficiency virus 1	EC50	=	5650.0	nM	5.25	Antiviral activity against wild-type HIV1 3B infected in human MT4 cells assesse...	25150089
Human immunodeficiency virus type 1 integrase	IC50	=	8000.0	nM	5.1	Inhibition of HIV1 recombinant wild type integrase strand transfer activity by g...	25150089

PubMed	DOI	Target Context	# Activities
17154493	10.1021/jm060854f	Human immunodeficiency virus	2
25150089	10.1016/j.bmc.2014.07.036	Human immunodeficiency virus type 1 integrase	2
17154493	10.1021/jm060854f	Human immunodeficiency virus type 1 integrase	1
25150089	10.1016/j.bmc.2014.07.036	Human immunodeficiency virus 1	1
25150089	10.1016/j.bmc.2014.07.036	MT4	1
25150089	10.1016/j.bmc.2014.07.036	ADMET	1
25150089	10.1016/j.bmc.2014.07.036	No relevant target	1

Data from ChEMBL 36 via Core Engine