Compound Detail

CHEMBL4170377

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C=C(C)[C@@H]1CC[C@]2(NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4170377
Phase	Preclinical
Structure Type	MOL
InChI Key	CZFUAFGBLPHACI-FJMUSEAASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

705.1

MW (Da)

8.50

ALogP

HBA

HBD

86.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	8.46	7.91	3.5	4

Parameter	Value	Units	Species
AUC	6600.77	ng.hr.mL-1	Rattus norvegicus
AUC	6778.45	ng.hr.mL-1	Rattus norvegicus
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	3.5	nM	8.46	Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to...	30067361
Human immunodeficiency virus 1	EC50	=	7.5	nM	8.12	Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT...	30067361
Human immunodeficiency virus 1	EC50	=	23.6	nM	7.63	Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to...	30067361
Human immunodeficiency virus 1	EC50	=	37.3	nM	7.43	Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum...	30067361

PubMed	DOI	Target Context	# Activities
30067361	10.1021/acs.jmedchem.8b00854	Human immunodeficiency virus 1	4
30067361	10.1021/acs.jmedchem.8b00854	Rattus norvegicus	2
30067361	10.1021/acs.jmedchem.8b00854	ADMET	2
30067361	10.1021/acs.jmedchem.8b00854	MT2	1

Data from ChEMBL 36 via Core Engine