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Compound Detail

CHEMBL28853

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COc1ccc(/N=C(\N)Nc2ccc3c4c(cccc24)CC3)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28853
Phase Preclinical
Structure Type MOL
InChI Key AZZRFSWIWLKNLQ-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
5.16
ALogP
2
HBA
2
HBD
59.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O
MW 367.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

IC50 8 meas. best 6.0
Ki 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.0 6.0 1000.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.88 5.88 1310.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL3399
 IC50 5.79 5.79 1640.0 2
Unchecked
CHEMBL612545
 IC50 5.79 5.72 1640.0 2
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.61 5.61 2485.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.6 5.6 2490.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1000.0 nM 6.0 Compound was evaluated for the inhibition of K+ -evoked glutamate release throug... -
Sodium channel protein type 2 subunit alpha IC50 = 1310.0 nM 5.88 Blockade of synaptosomal sodium channels, inhibition of [14C]guanidinium ion flu... -
Sodium channel protein type 2 subunit alpha IC50 = 1640.0 nM 5.79 Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line... 9703475
Unchecked IC50 = 1640.0 nM 5.79 Inhibition of veratridine-induced guanidine flux in cardiac voltage-gated sodium... 11170622
Sodium channel protein type 2 subunit alpha IC50 = 1640.0 nM 5.79 In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) ... 9685245
Unchecked IC50 = 2240.0 nM 5.65 Inhibition of 45 [Ca2+] flux into rat brain synaptosomes depolarized by elevated... -
Glutamate NMDA receptor Ki = 2485.0 nM 5.61 Displacement of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor o... 9685245
Glutamate NMDA receptor IC50 = 2490.0 nM 5.6 Displacement of [3H]MK-801 from rat brain membrane N-methyl-D-aspartate glutamat... 9703475
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 In vitro inhibition of Calcium flux into brain synaptosomes (Values are means of... 9685245

Literature References

PubMed DOI Target Context # Activities
9703475 10.1021/jm980134b Sodium channel protein type 2 subunit alpha 1
9703475 10.1021/jm980134b Glutamate NMDA receptor 1
9703475 10.1021/jm980134b Unchecked 1
9703475 10.1021/jm980134b No relevant target 1
- 10.1016/0960-894X(95)00392-7 Rattus norvegicus 1
- 10.1016/0960-894X(95)00392-7 Sodium channel alpha subunits; brain (Types I, II, III) 1
- 10.1016/0960-894X(95)00392-7 Unchecked 1
- 10.1016/0960-894X(95)00392-7 Sodium channel protein type 2 subunit alpha 1
11170622 10.1021/jm000155h Gerbillinae 1
11170622 10.1021/jm000155h Unchecked 1
9685245 10.1021/jm980124a Sodium channel protein type 2 subunit alpha 1
9685245 10.1021/jm980124a NON-PROTEIN TARGET 1
9685245 10.1021/jm980124a Glutamate NMDA receptor 1
9685245 10.1021/jm980124a Mus musculus 1

Data from ChEMBL 36 via Core Engine