Compound Detail

CHEMBL378395

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CCOC(=O)c1ccccc1-c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378395
Phase	Preclinical
Structure Type	MOL
InChI Key	XZBREEPFBNJFPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

5.08

ALogP

HBA

HBD

79.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.46

EC50 1 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	7.16	7.16	70.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	6.46	6.46	350.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	70.0	nM	7.16	Antiviral activity against HIV1 3B in MT4 cells	16723225
Human immunodeficiency virus type 1 integrase	IC50	=	350.0	nM	6.46	Inhibition of strand transfer activity of HIV integrase	16723225
Human immunodeficiency virus type 1 integrase	IC50	=	350.0	nM	6.46	Inhibition of HIV1 integrase strand transfer activity	19450984

PubMed	DOI	Target Context	# Activities
16723225	10.1016/j.bmcl.2006.05.016	No relevant target	1
16723225	10.1016/j.bmcl.2006.05.016	MT4	1
16723225	10.1016/j.bmcl.2006.05.016	Human immunodeficiency virus 1	1
16723225	10.1016/j.bmcl.2006.05.016	Human immunodeficiency virus type 1 integrase	1
19450984	10.1016/j.bmc.2009.04.058	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine