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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106810
CHEMBL2106810
Compound Name NEALBARBITAL
ChEMBL Synonyms NEALBARBITAL
Max Phase 0
Trade Names
Molecular Formula C12H18N2O3

Additional synonyms for CHEMBL2106810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)CC1(CC=C)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9( ...
Download InChI
Standard InChI Key YHKPTICJRUESOY-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106810

Molecule Features

CHEMBL2106810 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 NEALBARBITAL
The Cochrane Collaboration NEALBARBITAL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106810. 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
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.936
CHEMBL3081 Aldose reductase Bos taurus 0.436

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.810

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
238.3 238.1317 1.35 3 75.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.8 - 2.2 2.06 0 17 0.58

Structural Alerts

There are 5 structural alerts for CHEMBL2106810. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHKPTICJRUESOY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106810



ACToR 561-83-1
ChEBI 134970
DrugCentral 3792
FDA SRS 25ATP958PA
IBM Patent System C6D147DEA67FEA26ED3473FF1B045BD5
Nikkaji J11.348D
PubChem 521716
PubChem: Thomson Pharma 15093789
SureChEMBL SCHEMBL668408
ZINC ZINC000004217059

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