Compound Detail

CHEMBL103260

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)SCCOP(=O)(OCCSC(C)=O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103260
Phase	Preclinical
Structure Type	MOL
InChI Key	AFYBJXZRTAPZHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.5

MW (Da)

2.02

ALogP

HBA

HBD

143.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CEM-SS CHEMBL614548	EC50	8.22	8.22	6.0	1
ADMET CHEMBL612558	EC50	8.15	8.15	7.0	1
CEM-TK(-) CHEMBL614044	EC50	7.92	7.92	12.0	1
MT4 CHEMBL388	EC50	7.8	7.8	16.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CEM-SS	EC50	=	6.0	nM	8.22	Tested in vitro for the antiviral activity in CEM-SS cells infected with HIV-1	-
ADMET	EC50	=	7.0	nM	8.15	Tested in vitro for the antiviral activity in PBM cells infected with HIV-1	-
CEM-TK(-)	EC50	=	12.0	nM	7.92	Tested in vitro for the antiviral activity in CEM/TK- cells infected with HIV-1	-
MT4	EC50	=	16.0	nM	7.8	Tested in vitro for the antiviral activity in MT-4 cells infected with HIV-1	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00525-7	MT4	3
-	10.1016/0960-894X(95)00525-7	CEM-SS	2
-	10.1016/0960-894X(95)00525-7	CEM-TK(-)	2
-	10.1016/0960-894X(95)00525-7	ADMET	2

Data from ChEMBL 36 via Core Engine