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Compound Detail

CHEMBL282833

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CC1CCCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282833
Phase Preclinical
Structure Type MOL
InChI Key BPZBEIHSHWNWTE-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.59
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O
MW 364.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

IC50 6 meas. best 7.34
Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.34 6.32 46.0 2
Sodium channel alpha subunits; brain (Types I, II, III)
CHEMBL2095171
 Ki 6.58 6.58 260.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL3399
 IC50 5.57 5.57 2700.0 2
Rattus norvegicus
CHEMBL376
 IC50 5.3 4.675 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 46.0 nM 7.34 Inhibition of [3H]BTX binding to cardiac voltage-gated sodium channel 11170622
Sodium channel alpha subunits; brain (Types I, II, III) Ki = 260.0 nM 6.58 Inhibition of [3H]- batrachotoxin binding to sodium channel in rat neocortical m... 8295214
Sodium channel protein type 2 subunit alpha IC50 = 2700.0 nM 5.57 Inhibition of veratridine-induced Na+ influx in chinese hamster ovary cells expr... 8295214
Sodium channel protein type 2 subunit alpha IC50 = 2700.0 nM 5.57 Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expres... 8691482
Rattus norvegicus IC50 = 5000.0 nM 5.3 In vitro inhibition of veratridine induced LDH release in rat embryos 8295214
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of veratridine-induced guanidine flux in cardiac voltage-gated sodium... 11170622
Rattus norvegicus IC50 = 89000.0 nM 4.05 In vitro inhibition of hypoxic-mediated cell injury in Dawley fetal rat brain 8295214

Literature References

PubMed DOI Target Context # Activities
8295214 10.1021/jm00028a010 Rattus norvegicus 2
11170622 10.1021/jm000155h Unchecked 2
8295214 10.1021/jm00028a010 Sodium channel alpha subunits; brain (Types I, II, III) 1
8295214 10.1021/jm00028a010 Sodium channel protein type 2 subunit alpha 1
8691482 10.1021/jm950467y Sodium channel protein type 2 subunit alpha 1

Data from ChEMBL 36 via Core Engine