Compound Detail

CHEMBL519747

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Cc1cn([C@H]2C[C@H](SSCCCCCCO)[C@@H](CO)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL519747
Phase	Preclinical
Structure Type	MOL
InChI Key	AIOSRTFCDZMHKC-HZSPNIEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

1.43

ALogP

HBA

HBD

104.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.82

IC50 1 meas. best 4.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	4.82	4.82	15000.0	1
Human immunodeficiency virus 2 CHEMBL380	EC50	4.82	4.82	15000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.38	4.38	42000.0	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
Human immunodeficiency virus 1	EC50	=	15000.0	nM	4.82	Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru...	18556209
Human immunodeficiency virus 2	EC50	=	15000.0	nM	4.82	Antiviral activity against HIV2 ROD in CEM/0 cells assessed as inhibition of vir...	18556209
NON-PROTEIN TARGET	IC50	=	42000.0	nM	4.38	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	ADMET	1
18556209	10.1016/j.bmc.2008.05.065	Human immunodeficiency virus 1	1
18556209	10.1016/j.bmc.2008.05.065	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine