Compound Detail

CHEMBL189892

Enter ChEMBL ID:

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

COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(OC)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189892
Phase	Preclinical
Structure Type	MOL
InChI Key	ARPWHSPLGYJEMX-FIFLTTCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.6

MW (Da)

3.94

ALogP

HBA

HBD

155.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.75

EC50 1 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	EC50	5.82	5.82	1500.0	1
HeLa CHEMBL399	IC50	4.75	4.75	18000.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.52	4.52	30000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	EC50	=	1500.0	nM	5.82	Antiviral activity against human immuno deficiency virus type 1 in HeLa H1-JC.37...	15999991
HeLa	IC50	=	18000.0	nM	4.75	Cytotoxicity for HeLa H1-JC.37 cells using MTS assay	15999991
Human immunodeficiency virus type 1 integrase	IC50	=	30000.0	nM	4.52	Inhibitory concentration against 3'processing of HIV-1 Integrase	15999991
Human immunodeficiency virus type 1 integrase	IC50	=	30000.0	nM	4.52	Inhibitory concentration against integration of HIV-1 Integrase	15999991

PubMed	DOI	Target Context	# Activities
15999991	10.1021/jm049171v	HeLa	3
15999991	10.1021/jm049171v	Human immunodeficiency virus type 1 integrase	2

Data from ChEMBL 36 via Core Engine