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Compound Detail

CHEMBL294638

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COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294638
Phase Preclinical
Structure Type MOL
InChI Key PNIDNYHVEDLMSB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
2.10
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O
MW 295.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 4.7 4.7 20000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 20000.0 nM 4.7 Inhibitory activity against dihydrofolate reductase in rat liver 2502632
Dihydrofolate reductase IC50 = 20000.0 nM 4.7 Inhibitory activity against Dihydrofolate reductase in rat liver 2666668

Literature References

PubMed DOI Target Context # Activities
2502632 10.1021/jm00128a040 Salmonella typhimurium 1
2666668 10.1021/jm00128a042 Dihydrofolate reductase 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

Data from ChEMBL 36 via Core Engine