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Compound Detail

CHEMBL466476

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CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2ccc3c(c2)OCO3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466476
Phase Preclinical
Structure Type MOL
InChI Key WIVIQVVZGHADEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.89
ALogP
9
HBA
1
HBD
113.5
PSA (Ų)
0.49
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 C23H23N5O5
MW 449.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... 19341281

Literature References

PubMed DOI Target Context # Activities
19341281 10.1021/jm801180p Hippocampus 1
19341281 10.1021/jm801180p Unchecked 1

Data from ChEMBL 36 via Core Engine