Compound Detail

CHEMBL4162139

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CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4162139
Phase	Preclinical
Structure Type	MOL
InChI Key	KMFGCJWPFAWJQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.6

MW (Da)

5.56

ALogP

HBA

HBD

43.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Quinolone resistance protein NorA CHEMBL5114	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Quinolone resistance protein NorA	IC50	=	4200.0	nM	5.38	Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutan...	30067360

PubMed	DOI	Target Context	# Activities
30067360	10.1021/acs.jmedchem.8b00791	Staphylococcus aureus	13
35963131	10.1016/j.ejmech.2022.114656	Staphylococcus aureus	8
30067360	10.1021/acs.jmedchem.8b00791	Quinolone resistance protein NorA	7
30067360	10.1021/acs.jmedchem.8b00791	ADMET	3
30067360	10.1021/acs.jmedchem.8b00791	Unchecked	2
30067360	10.1021/acs.jmedchem.8b00791	Cytochrome P450 3A4	2
30067360	10.1021/acs.jmedchem.8b00791	Cytochrome P450 2D6	2
30067360	10.1021/acs.jmedchem.8b00791	HepG2	1
30067360	10.1021/acs.jmedchem.8b00791	THP-1	1
30067360	10.1021/acs.jmedchem.8b00791	Multidrug export protein MepA	1
35963131	10.1016/j.ejmech.2022.114656	Unchecked	1

Data from ChEMBL 36 via Core Engine