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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104017
CHEMBL2104017
Compound Name AMEZEPINE
ChEMBL Synonyms AMEZEPINE
Max Phase 0
Trade Names
Molecular Formula C18H20N2

Additional synonyms for CHEMBL2104017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCC1=Cc2ccccc2N(C)c3ccccc13
Standard InChI InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2)18 ...
Download InChI
Standard InChI Key MHBXHCOUWYQAFZ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104017

Molecule Features

CHEMBL2104017 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AMEZEPINE
The Cochrane Collaboration AMEZEPINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104017. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.998
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.996
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.976
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.943
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.828
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.812
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.695
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.640
CHEMBL1275221 Protein arginine N-methyltransferase 6 Homo sapiens 0.624
CHEMBL5332 Mitogen-activated protein kinase 7 Homo sapiens 0.402
CHEMBL4921 Urotensin II receptor Rattus norvegicus 0.298
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.265
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.259



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.998
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.993
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.991
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.972
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.623
CHEMBL4426 Phospholipase A2 group 1B Homo sapiens 0.452
CHEMBL1275221 Protein arginine N-methyltransferase 6 Homo sapiens 0.431
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.419
CHEMBL222 Norepinephrine transporter Homo sapiens 0.381
CHEMBL5332 Mitogen-activated protein kinase 7 Homo sapiens 0.306
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.205
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
264.4 264.1626 3.92 3 15.27 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.26 3.75 1.07 2 20 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL2104017. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MHBXHCOUWYQAFZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104017



ACToR 60575-32-8
EPA CompTox Dashboard DTXSID20209376
FDA SRS RZ5COP6XI5
IBM Patent System 000160B6403BFD0A09E16565D1D5FE9D
Nikkaji J17.950G
PubChem 168912
PubChem: Thomson Pharma 14971944
SureChEMBL SCHEMBL2733854

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MHBXHCOUWYQAFZ-UHFFFAOYSA-N spacer
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