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Compound Detail

CHEMBL56129

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Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56129
Phase Preclinical
Structure Type MOL
InChI Key YBIRDHJXPIORJB-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
0.96
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N4O2
MW 244.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

IC50 7 meas. best 6.7
Ki 3 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase type 1
CHEMBL2627
 Ki 7.13 7.13 74.1 1
Lacticaseibacillus casei
CHEMBL613075
 IC50 6.7 6.365 200.0 2
Enterococcus faecium
CHEMBL357
 IC50 6.6 5.61 250.0 2
Dihydrofolate reductase
CHEMBL2902
 Ki 6.34 6.34 457.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.91 4.475 12300.0 2
Dihydrofolate reductase
CHEMBL2575
 Ki 4.68 4.68 20893.0 1
Escherichia coli
CHEMBL354
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase type 1 Ki = 74.13 nM 7.13 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Lacticaseibacillus casei IC50 = 200.0 nM 6.7 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
Enterococcus faecium IC50 = 250.0 nM 6.6 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
Dihydrofolate reductase Ki = 457.09 nM 6.34 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Lacticaseibacillus casei IC50 = 940.0 nM 6.03 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 12300.0 nM 4.91 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Dihydrofolate reductase Ki = 20892.96 nM 4.68 Inhibitory activity against chicken liver dihydrofolate reductase 2502631
Enterococcus faecium IC50 = 24200.0 nM 4.62 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Escherichia coli IC50 = 45000.0 nM 4.35 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981
NON-PROTEIN TARGET IC50 = 90100.0 nM 4.04 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981

Literature References

PubMed DOI Target Context # Activities
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 4
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
137981 10.1021/jm00212a010 Escherichia coli 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 No relevant target 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase type 1 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
2502631 10.1021/jm00128a035 No relevant target 1
137981 10.1021/jm00212a010 Unchecked 1

Data from ChEMBL 36 via Core Engine