Compound Detail

CHEMBL3956723

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3956723
Phase	Preclinical
Structure Type	MOL
InChI Key	YMJPQAJUULWTTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

3.76

ALogP

HBA

HBD

88.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.35

Ki 2 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.35	5.35	4466.8	2
Outer membrane protein MIP CHEMBL1667669	IC50	4.35	4.35	44500.0	2
Mus musculus CHEMBL375	IC50	4.35	4.35	44300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	4500.0	nM	5.35	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Unchecked	Ki	=	4466.84	nM	5.35	Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc...	27591009
Mus musculus	IC50	=	44300.0	nM	4.35	Cytotoxicity against mouse J774.1 cells assessed as decrease in cell viability a...	27591009
Outer membrane protein MIP	IC50	=	44500.0	nM	4.35	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009
Outer membrane protein MIP	IC50	=	44668.36	nM	4.35	Inhibition of Mip PPIase activity in Legionella pneumophila	27591009

PubMed	DOI	Target Context	# Activities
27591009	10.1016/j.bmc.2016.08.025	Unchecked	4
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