Compound Detail

CHEMBL2315830

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Cn1c(=O)c(C(=O)NCCN2CCNC2=O)c(O)c2ncc(Cc3ccc(F)cc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2315830
Phase	Preclinical
Structure Type	MOL
InChI Key	GJMZOCBMDJSXPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.4

MW (Da)

1.12

ALogP

HBA

HBD

116.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus CHEMBL613758	IC50	8.7	8.2367	2.0	3
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	8.3	8.3	5.0	1

Parameter	Value	Units	Species
AUC	3548.0	ng.hr.mL-1	Rattus norvegicus
CL	-	-	Rattus norvegicus
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus	IC50	=	2.0	nM	8.7	Antiviral activity against HIV	23245515
Human immunodeficiency virus type 1 integrase	IC50	=	5.0	nM	8.3	Inhibition of HIV1 integrase strand transfer activity	23245515
Human immunodeficiency virus	IC50	=	9.0	nM	8.05	Antiviral activity against HIV in presence of 40 mg/mL of purified human serum a...	23245515
Human immunodeficiency virus	IC50	=	11.0	nM	7.96	Antiviral activity against HIV infected in human MT4 cells	23245515

PubMed	DOI	Target Context	# Activities
23245515	10.1016/j.bmcl.2012.11.071	Rattus norvegicus	3
23245515	10.1016/j.bmcl.2012.11.071	Human immunodeficiency virus	3
23245515	10.1016/j.bmcl.2012.11.071	ADMET	2
23245515	10.1016/j.bmcl.2012.11.071	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine