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Compound Detail

CHEMBL594410

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CCCCCC1(c2ccccc2)NC(=O)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594410
Phase Preclinical
Structure Type MOL
InChI Key HMGDGENDRBGMOY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.64
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.65
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 C15H20N2O2
MW 260.34
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.41 4.41 38904.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 39000.0 nM 4.41 Displacement of [3H]-BTX-B from neuronal voltage-gated sodium channel in rat cer... 19346132
Unchecked IC50 = 38904.51 nM 4.41 Displacement of [3H]-BTX-B from neuronal voltage-gated sodium channel in rat cer... 19346132

Literature References

PubMed DOI Target Context # Activities
19346132 10.1016/j.bmc.2008.10.031 Unchecked 2
19346132 10.1016/j.bmc.2008.10.031 No relevant target 1

Data from ChEMBL 36 via Core Engine