Compound Detail

CHEMBL418469

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CC(=O)SCCOP(=O)(OCCSC(C)=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418469
Phase	Preclinical
Structure Type	MOL
InChI Key	RRRZTXSSQCZRIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.5

MW (Da)

2.53

ALogP

HBA

HBD

191.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-SS CHEMBL614548	EC50	7.66	7.66	22.0	1
CEM-TK(+) CHEMBL614029	EC50	7.31	7.31	49.0	1
MT4 CHEMBL388	EC50	7.3	7.3	50.0	1

Parameter	Value	Units	Species
T1/2	9.0	hr	-
T1/2	0.1	hr	-
T1/2	9.0	hr	-
T1/2	0.08333	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-SS	EC50	=	22.0	nM	7.66	Antiviral activity in CEM-SS cell line infected with HIV-1 and Concentration req...	7562927
CEM-TK(+)	EC50	=	49.0	nM	7.31	Antiviral activity in CEM/TK cell line infected with HIV-1 and Concentration req...	7562927
MT4	EC50	=	50.0	nM	7.3	Antiviral activity in MT-4 cell line infected with HIV-1 and Concentration requi...	7562927

PubMed	DOI	Target Context	# Activities
7562927	10.1021/jm00020a007	Unchecked	3
8642557	10.1021/jm9507338	ADMET	2
7562927	10.1021/jm00020a007	CEM-SS	2
7562927	10.1021/jm00020a007	MT4	2
7562927	10.1021/jm00020a007	CEM-TK(+)	2
7562927	10.1021/jm00020a007	ADMET	2

Data from ChEMBL 36 via Core Engine