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Compound Detail

CHEMBL596058

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CCCCCCCC(O)(C(N)=O)c1cc(C)c(NC(=O)CN(CC)CC)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596058
Phase Preclinical
Structure Type MOL
InChI Key ZIJDOQLXUXBSOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
3.62
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39N3O3
MW 405.58
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6025.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6025.6 nM 5.22 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 Sodium channel protein type 2 subunit alpha 2

Data from ChEMBL 36 via Core Engine