Compound Detail

CHEMBL3586013

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CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(COC(=O)Cc3ccc(O)c(OC)c3)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586013
Phase	Preclinical
Structure Type	MOL
InChI Key	FNUXVHZLPOXMCA-WARQNWORSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

809.0

MW (Da)

8.04

ALogP

HBA

HBD

165.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 2 CHEMBL380	EC50	8.4	8.4	4.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	7.44	7.44	36.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 2	EC50	=	4.0	nM	8.4	Antiviral activity against HIV2 ROD infected in MT4 cells assessed as cell viabi...	25970561
Human immunodeficiency virus 1	EC50	=	36.0	nM	7.44	Antiviral activity against HIV1 3B infected in MT4 cells assessed as cell viabil...	25970561
NON-PROTEIN TARGET	EC50	=	600.0	nM	6.22	Antiviral activity against chikungunya virus Indian ocean strain 899 infected in...	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