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Compound Detail

CHEMBL540140

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CCCC[N+]1(C)CCCCC1C(=O)Nc1c(C)cccc1C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540140
Phase Preclinical
Structure Type MOL
InChI Key MZIZCNBAELQTQP-UHFFFAOYSA-N
Parent Compound CHEMBL1190120
Active Moiety CHEMBL1190120
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.5
MW (Da)
4.04
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.82
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 C19H31IN2O
MW 430.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel alpha subunits; brain (Types I, II, III)
CHEMBL2096682
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel alpha subunits; brain (Types I, II, III) IC50 = 4800.0 nM 5.32 Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on vol... 2579237

Literature References

PubMed DOI Target Context # Activities
2579237 10.1021/jm00381a019 Sodium channel alpha subunits; brain (Types I, II, III) 2

Data from ChEMBL 36 via Core Engine