Compound Detail

CHEMBL3970581

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O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3970581
Phase	Preclinical
Structure Type	MOL
InChI Key	WYTHOWYZBUCEGA-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.0

MW (Da)

3.60

ALogP

HBA

HBD

76.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.64

Ki 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.75	6.745	180.0	2
Unchecked CHEMBL612545	IC50	6.64	6.64	230.0	1
Outer membrane protein MIP CHEMBL1667669	IC50	5.12	5.12	7500.0	2
Mus musculus CHEMBL375	IC50	4.36	4.36	43300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	180.0	nM	6.75	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	Ki	=	181.97	nM	6.74	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	IC50	=	230.0	nM	6.64	Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide...	27591009
Outer membrane protein MIP	IC50	=	7500.0	nM	5.12	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Outer membrane protein MIP	IC50	=	7585.78	nM	5.12	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Mus musculus	IC50	=	43300.0	nM	4.36	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