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Compound Detail

CHEMBL4517402

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CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517402
Phase Preclinical
Structure Type MOL
InChI Key SZWXXUKSELBLQK-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
4.36
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O2S
MW 426.59
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 3 meas. best 7.62
Kd 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
tRNA (guanine-N(1)-)-methyltransferase
CHEMBL4523932
 Kd 8.8 8.8 1.6 1
tRNA (guanine-N(1)-)-methyltransferase
CHEMBL4523932
 IC50 7.62 7.14 24.0 3
tRNA (guanine-N(1)-)-methyltransferase
CHEMBL4523933
 Kd 6.72 6.72 190.0 1
tRNA (guanine-N(1)-)-methyltransferase
CHEMBL4523934
 Kd 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 13500000.0 /M/s Pseudomonas aeruginosa
Ka 645000.0 /M/s Mycobacterium tuberculosis
Ka 2940000.0 /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 = 1.6 nM 8.8 Binding affinity to Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransfera... 31442049
tRNA (guanine-N(1)-)-methyltransferase IC50 = 24.0 nM 7.62 Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le... 31442049
tRNA (guanine-N(1)-)-methyltransferase IC50 = 60.0 nM 7.22 Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le... 31442049
tRNA (guanine-N(1)-)-methyltransferase Kd = 190.0 nM 6.72 Binding affinity to full length Mycobacterium tuberculosis tRNA (guanine(37)-N1)... 31442049
tRNA (guanine-N(1)-)-methyltransferase IC50 = 260.0 nM 6.58 Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Le... 31442049
tRNA (guanine-N(1)-)-methyltransferase Kd = 3100.0 nM 5.51 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 16
31442049 10.1021/acs.jmedchem.9b00582 Staphylococcus aureus 4
31442049 10.1021/acs.jmedchem.9b00582 Enterococcus faecalis 4
31442049 10.1021/acs.jmedchem.9b00582 Streptococcus pneumoniae 4
31442049 10.1021/acs.jmedchem.9b00582 Mycolicibacterium smegmatis 4
31442049 10.1021/acs.jmedchem.9b00582 Mycobacterium tuberculosis 4
31442049 10.1021/acs.jmedchem.9b00582 Pseudomonas aeruginosa 3
31442049 10.1021/acs.jmedchem.9b00582 Acinetobacter baumannii 3
31442049 10.1021/acs.jmedchem.9b00582 Klebsiella pneumoniae 3
31442049 10.1021/acs.jmedchem.9b00582 Salmonella enteritidis 3
31442049 10.1021/acs.jmedchem.9b00582 Escherichia coli 3
31442049 10.1021/acs.jmedchem.9b00582 Unchecked 1
31442049 10.1021/acs.jmedchem.9b00582 Erythrocyte 1

Data from ChEMBL 36 via Core Engine