Compound Detail

CHEMBL1813459

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CCCCN1C(=O)C(C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1813459
Phase	Preclinical
Structure Type	MOL
InChI Key	ANOHHYWFJGBLHV-UHFFFAOYSA-N
Parent Compound	CHEMBL1851976
Active Moiety	CHEMBL1851976

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

4.60

ALogP

HBA

HBD

61.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	IC50	6.8	6.8	160.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.03	5.03	9300.0	1

Parameter	Value	Units	Species
AUC	372.0	ng.hr.mL-1	Rattus norvegicus
CL	137.0	mL.min-1.kg-1	Rattus norvegicus
F	1.3	%	Rattus norvegicus
T1/2	0.2167	hr	Rattus norvegicus
T1/2	1.262	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	IC50	=	160.0	nM	6.8	Antiviral activity against R5 tropic HIV1 Ba-L infected PBMC assessed as inhibit...	21658961
Cytochrome P450 3A4	IC50	=	9300.0	nM	5.03	Inhibition of CYP3A4	21658961

PubMed	DOI	Target Context	# Activities
21658961	10.1016/j.bmc.2011.05.022	Rattus norvegicus	8
21658961	10.1016/j.bmc.2011.05.022	Human immunodeficiency virus 1	3
21658961	10.1016/j.bmc.2011.05.022	No relevant target	1
21658961	10.1016/j.bmc.2011.05.022	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine