Compound Detail

CHEMBL191445

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CC(=O)c1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(C(C)=O)c(C(C)=O)c(C(C)=O)c2)cc(C(C)=O)c1C(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191445
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBOVPCMOARVXCX-FIFLTTCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.7

MW (Da)

4.33

ALogP

HBA

HBD

170.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.3

EC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	EC50	6.4	6.4	400.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.3	4.8	5000.0	2
HeLa CHEMBL399	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	EC50	=	400.0	nM	6.4	Antiviral activity against human immuno deficiency virus type 1 in HeLa H1-JC.37...	15999991
Human immunodeficiency virus type 1 integrase	IC50	=	5000.0	nM	5.3	Inhibitory concentration against integration of HIV-1 Integrase	15999991
HeLa	IC50	=	27000.0	nM	4.57	Cytotoxicity for HeLa H1-JC.37 cells using MTS assay	15999991
Human immunodeficiency virus type 1 integrase	IC50	=	50000.0	nM	4.3	Inhibitory concentration against 3'processing 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