Compound Detail

CHEMBL2431997

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NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2431997
Phase	Preclinical
Structure Type	MOL
InChI Key	ONQHIHGODGGUGU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

397.5

MW (Da)

1.84

ALogP

HBA

HBD

104.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23N5O2S
MW	397.50
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.59

Activity Summary

IC50 8 meas. best 6.75

Kd 3 meas. best 7.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
tRNA (guanine-N(1)-)-methyltransferase CHEMBL4523932	Kd	7.04	7.04	91.0	1
tRNA (guanine-N(1)-)-methyltransferase CHEMBL4523932	IC50	6.75	6.4367	180.0	3
Unchecked CHEMBL612545	IC50	6.75	6.3475	180.0	4
Klebsiella pneumoniae CHEMBL350	IC50	6.46	6.46	350.0	1
tRNA (guanine-N(1)-)-methyltransferase CHEMBL4523933	Kd	4.98	4.98	10400.0	1
tRNA (guanine-N(1)-)-methyltransferase CHEMBL4523934	Kd	4.56	4.56	27500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ka	128000.0	/M/s	Pseudomonas aeruginosa
Ka	20100.0	/M/s	Mycobacterium tuberculosis
Ka	59900.0	/M/s	Staphylococcus aureus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
tRNA (guanine-N(1)-)-methyltransferase	Kd	=	91.0	nM	7.04	Binding affinity to Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransfera...	31442049
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Escherichia coli TrmD using S-[methyl-3H] adenosyl-L-methionine as...	23981144
tRNA (guanine-N(1)-)-methyltransferase	IC50	=	180.0	nM	6.75	Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le...	31442049
Unchecked	IC50	=	330.0	nM	6.48	Inhibition of Haemophilus influenzae TrmD using S-[methyl-3H] adenosyl-L-methion...	23981144
tRNA (guanine-N(1)-)-methyltransferase	IC50	=	330.0	nM	6.48	Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le...	31442049
Klebsiella pneumoniae	IC50	=	350.0	nM	6.46	Inhibition of Klebsiella pneumoniae TrmD using S-[methyl-3H] adenosyl-L-methioni...	23981144
Unchecked	IC50	=	580.0	nM	6.24	Inhibition of Acinetobacter baumannii TrmD using S-[methyl-3H] adenosyl-L-methio...	23981144
tRNA (guanine-N(1)-)-methyltransferase	IC50	=	840.0	nM	6.08	Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le...	31442049
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of Staphylococcus aureus TrmD using S-[methyl-3H] adenosyl-L-methioni...	23981144
tRNA (guanine-N(1)-)-methyltransferase	Kd	=	10400.0	nM	4.98	Binding affinity to full length Mycobacterium tuberculosis tRNA (guanine(37)-N1)...	31442049
tRNA (guanine-N(1)-)-methyltransferase	Kd	=	27500.0	nM	4.56	Binding affinity to full length Staphylococcus aureus tRNA (guanine(37)-N1)-meth...	31442049

Literature References

PubMed	DOI	Target Context	# Activities
31442049	10.1021/acs.jmedchem.9b00582	tRNA (guanine-N(1)-)-methyltransferase	17
23981144	10.1021/jm400718n	Unchecked	9
31442049	10.1021/acs.jmedchem.9b00582	Unchecked	2
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
31442049	10.1021/acs.jmedchem.9b00582	Staphylococcus aureus	1
31442049	10.1021/acs.jmedchem.9b00582	Enterococcus faecalis	1
31442049	10.1021/acs.jmedchem.9b00582	Streptococcus pneumoniae	1
31442049	10.1021/acs.jmedchem.9b00582	Mycolicibacterium smegmatis	1
31442049	10.1021/acs.jmedchem.9b00582	Mycobacterium tuberculosis	1

Data from ChEMBL 36 via Core Engine