Compound Detail

CHEMBL3415853

Enter ChEMBL ID:

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

O=C(O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3415853
Phase	Preclinical
Structure Type	MOL
InChI Key	IKUFIINOCOGAOY-JAIQZWGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

4.05

ALogP

HBA

HBD

79.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.72

EC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	7.72	7.72	19.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	6.16	6.16	700.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	19.0	nM	7.72	Inhibition of HIV-1 integrase strand transfer activity by gel-based assay	25629256
Human immunodeficiency virus 1	EC50	=	700.0	nM	6.16	Antiviral activity against HIV-1 3B infected in human HeLa-CD4-LTR-beta-gal cell...	25629256
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	14000.0	nM	4.85	Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Esche...	25629256

PubMed	DOI	Target Context	# Activities
25629256	10.1021/jm501799k	Human immunodeficiency virus type 1 reverse transcriptase	1
25629256	10.1021/jm501799k	Human immunodeficiency virus type 1 integrase	1
25629256	10.1021/jm501799k	Human immunodeficiency virus 1	1
25629256	10.1021/jm501799k	HeLa	1
25629256	10.1021/jm501799k	Unchecked	1

Data from ChEMBL 36 via Core Engine