Compound Detail

CHEMBL2432010

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NCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2432010
Phase	Preclinical
Structure Type	MOL
InChI Key	CRBBFOWFAQWVDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

0.96

ALogP

HBA

HBD

112.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.36	6.292	44.0	5
Klebsiella pneumoniae CHEMBL350	IC50	6.21	6.21	610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	44.0	nM	7.36	Inhibition of Pseudomonas aeruginosa TrmD using S-[methyl-3H] adenosyl-L-methion...	23981144
Unchecked	IC50	=	330.0	nM	6.48	Inhibition of Haemophilus influenzae TrmD using S-[methyl-3H] adenosyl-L-methion...	23981144
Unchecked	IC50	=	440.0	nM	6.36	Inhibition of Escherichia coli TrmD using S-[methyl-3H] adenosyl-L-methionine as...	23981144
Klebsiella pneumoniae	IC50	=	610.0	nM	6.21	Inhibition of Klebsiella pneumoniae TrmD using S-[methyl-3H] adenosyl-L-methioni...	23981144
Unchecked	IC50	=	740.0	nM	6.13	Inhibition of Acinetobacter baumannii TrmD using S-[methyl-3H] adenosyl-L-methio...	23981144
Unchecked	IC50	=	7400.0	nM	5.13	Inhibition of Staphylococcus aureus TrmD using S-[methyl-3H] adenosyl-L-methioni...	23981144

PubMed	DOI	Target Context	# Activities
23981144	10.1021/jm400718n	Unchecked	9
23981144	10.1021/jm400718n	Histone-lysine N-methyltransferase SETD7	1
23981144	10.1021/jm400718n	Protein arginine N-methyltransferase 1	1
23981144	10.1021/jm400718n	Klebsiella pneumoniae	1

Data from ChEMBL 36 via Core Engine