Compound Detail

CHEMBL3936855

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COc1cc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3936855
Phase	Preclinical
Structure Type	MOL
InChI Key	WUVVOAPMLQTLBJ-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

3.57

ALogP

HBA

HBD

91.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.72

Ki 2 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.92	5.92	1200.0	2
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1
Outer membrane protein MIP CHEMBL1667669	IC50	4.89	4.89	12800.0	2
Mus musculus CHEMBL375	IC50	4.17	4.17	66900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1200.0	nM	5.92	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	Ki	=	1202.26	nM	5.92	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	IC50	=	1900.0	nM	5.72	Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide...	27591009
Outer membrane protein MIP	IC50	=	12800.0	nM	4.89	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Outer membrane protein MIP	IC50	=	12882.5	nM	4.89	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Mus musculus	IC50	=	66900.0	nM	4.17	Cytotoxicity against mouse J774.1 cells assessed as decrease in cell viability a...	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