Compound Detail

CHEMBL512684

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CCCCSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL512684
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDWJPULFAWBBTQ-GRYCIOLGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.5

MW (Da)

1.67

ALogP

HBA

HBD

84.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.0

IC50 1 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Moloney murine leukemia virus CHEMBL613500	EC50	6.0	6.0	1000.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.1	5.1	8000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.55	4.55	28000.0	1

Parameter	Value	Units	Species
T1/2	8.0	hr	-
T1/2	0.08333	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Moloney murine leukemia virus	EC50	=	1000.0	nM	6.0	Inhibition of murine sarcoma virus-induced transformation of mouse embryo fibrob...	18556209
Human immunodeficiency virus 1	EC50	=	8000.0	nM	5.1	Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru...	18556209
NON-PROTEIN TARGET	IC50	=	28000.0	nM	4.55	Cytotoxicity against human Molt4/C8	18556209

PubMed	DOI	Target Context	# Activities
18556209	10.1016/j.bmc.2008.05.065	Human immunodeficiency virus 2	2
18556209	10.1016/j.bmc.2008.05.065	No relevant target	2
18556209	10.1016/j.bmc.2008.05.065	Human immunodeficiency virus 1	1
18556209	10.1016/j.bmc.2008.05.065	ADMET	1
18556209	10.1016/j.bmc.2008.05.065	NON-PROTEIN TARGET	1
18556209	10.1016/j.bmc.2008.05.065	Moloney murine leukemia virus	1

Data from ChEMBL 36 via Core Engine