Compound Detail

CHEMBL1917875

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O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1917875
Phase	Preclinical
Structure Type	MOL
InChI Key	HTJZULVCICQELB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

3.29

ALogP

HBA

HBD

95.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.72

IC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	7.89	7.89	13.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	7.72	7.1733	19.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 integrase	IC50	=	13.0	nM	7.89	Inhibition of HIV1 integrase strand transfer by biochemical assay	21945283
Human immunodeficiency virus 1	EC50	=	19.0	nM	7.72	Antiviral activity against pseudo HIV1 infected in human 293T cells after 2 days...	21945283
Human immunodeficiency virus 1	EC50	=	37.0	nM	7.43	Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib...	21945283
Human immunodeficiency virus 1	EC50	=	430.0	nM	6.37	Antiviral activity against pseudo HIV1 infected in human 293T cells after 2 days...	21945283

PubMed	DOI	Target Context	# Activities
21945283	10.1016/j.bmcl.2011.08.082	Human immunodeficiency virus 1	3
21945283	10.1016/j.bmcl.2011.08.082	Human immunodeficiency virus type 1 integrase	1
21945283	10.1016/j.bmcl.2011.08.082	ADMET	1
21945283	10.1016/j.bmcl.2011.08.082	Unchecked	1

Data from ChEMBL 36 via Core Engine