Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL57812

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)C1CNc2c(cc(Cc3cnc(N)nc3N)cc2OC)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57812
Phase Preclinical
Structure Type MOL
InChI Key QYQOZIAUDNAXTA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.39
ALogP
8
HBA
3
HBD
125.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5O3
MW 357.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase type 1
CHEMBL2627
 IC50 7.72 7.72 19.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase type 1 IC50 = 19.0 nM 7.72 Inhibitory activity to dihydrofolate reductase in Escherichia coli 2502632
Dihydrofolate reductase IC50 = 44000.0 nM 4.36 Inhibitory activity against dihydrofolate reductase in rat liver 2502632

Literature References

PubMed DOI Target Context # Activities
2502632 10.1021/jm00128a040 Salmonella typhimurium 1
2502632 10.1021/jm00128a040 Proteus mirabilis 1
2502632 10.1021/jm00128a040 Proteus vulgaris 1
2502632 10.1021/jm00128a040 Citrobacter freundii 1
2502632 10.1021/jm00128a040 Klebsiella aerogenes 1
2502632 10.1021/jm00128a040 Klebsiella pneumoniae 1
2502632 10.1021/jm00128a040 Serratia marcescens 1
2502632 10.1021/jm00128a040 Escherichia coli 1
2502632 10.1021/jm00128a040 Shigella flexneri 1
2502632 10.1021/jm00128a040 Unchecked 1
2502632 10.1021/jm00128a040 Dihydrofolate reductase type 1 1
2502632 10.1021/jm00128a040 Mycolicibacterium smegmatis 1
2502632 10.1021/jm00128a040 Pasteurella multocida 1
2502632 10.1021/jm00128a040 Vibrio cholerae 1
2502632 10.1021/jm00128a040 Bordetella bronchiseptica 1
2502632 10.1021/jm00128a040 Staphylococcus aureus 1
2502632 10.1021/jm00128a040 Streptococcus agalactiae 1
2502632 10.1021/jm00128a040 Enterococcus faecalis 1
2502632 10.1021/jm00128a040 Streptococcus pyogenes 1
2502632 10.1021/jm00128a040 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine