Compound Detail

CHEMBL3586016

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CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586016
Phase	Preclinical
Structure Type	MOL
InChI Key	AHLWZBVXSWOPPL-RGYGYFBISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

614.8

MW (Da)

5.96

ALogP

HBA

HBD

127.2

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.16	6.16	700.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	5.92	5.92	1200.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	700.0	nM	6.16	Antiviral activity against chikungunya virus Indian ocean strain 899 infected in...	25970561
Human immunodeficiency virus 2	EC50	=	1200.0	nM	5.92	Antiviral activity against HIV2 ROD infected in MT4 cells assessed as cell viabi...	25970561
Human immunodeficiency virus 1	EC50	=	3300.0	nM	5.48	Antiviral activity against HIV1 3B infected in MT4 cells assessed as cell viabil...	25970561

PubMed	DOI	Target Context	# Activities
25970561	10.1021/acs.jnatprod.5b00073	Unchecked	3
25970561	10.1021/acs.jnatprod.5b00073	NON-PROTEIN TARGET	1
25970561	10.1021/acs.jnatprod.5b00073	Human immunodeficiency virus 1	1
25970561	10.1021/acs.jnatprod.5b00073	Human immunodeficiency virus 2	1

Data from ChEMBL 36 via Core Engine