Compound Detail

CHEMBL3963890

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Nc1ccc(CS(=O)(=O)N2CCCCC2C(=O)OCCCc2cccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3963890
Phase	Preclinical
Structure Type	MOL
InChI Key	PENYFVKTFUZOJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.52

ALogP

HBA

HBD

102.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.46

Ki 2 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	1
Unchecked CHEMBL612545	Ki	5.38	5.38	4168.7	2
Outer membrane protein MIP CHEMBL1667669	IC50	4.67	4.67	21379.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide...	27591009
Unchecked	Ki	=	4200.0	nM	5.38	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	Ki	=	4168.69	nM	5.38	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Outer membrane protein MIP	IC50	=	21400.0	nM	4.67	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Outer membrane protein MIP	IC50	=	21379.62	nM	4.67	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009

PubMed	DOI	Target Context	# Activities
27591009	10.1016/j.bmc.2016.08.025	Unchecked	5
27591009	10.1016/j.bmc.2016.08.025	Outer membrane protein MIP	2
27591009	10.1016/j.bmc.2016.08.025	Mus musculus	1

Data from ChEMBL 36 via Core Engine