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Compound Detail

CHEMBL292839

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COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)CCC2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292839
Phase Preclinical
Structure Type MOL
InChI Key MMPFYSRMKOTYDR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
2.12
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N5O3
MW 385.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.07

Activity Summary

IC50 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase type 1
CHEMBL2627
 IC50 7.8 7.8 16.0 1
Dihydrofolate reductase
CHEMBL3565
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase type 1 IC50 = 16.0 nM 7.8 Inhibitory activity to dihydrofolate reductase in Escherichia coli 2502632
Dihydrofolate reductase IC50 = 630.0 nM 6.2 Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae 2502632

Literature References

PubMed DOI Target Context # Activities
2502632 10.1021/jm00128a040 Dihydrofolate reductase 2
2502632 10.1021/jm00128a040 Proteus mirabilis 1
2502632 10.1021/jm00128a040 Dihydrofolate reductase type 1 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 Salmonella typhimurium 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

Data from ChEMBL 36 via Core Engine