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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105955
CHEMBL2105955
Compound Name CARBENZIDE
ChEMBL Synonyms CARBENZIDE
Max Phase 0
Trade Names
Molecular Formula C11H16N2O2

Additional synonyms for CHEMBL2105955 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)NNC(C)c1ccccc1
Standard InChI InChI=1S/C11H16N2O2/c1-3-15-11(14)13-12-9(2)10-7-5-4-6-8-10/ ...
Download InChI
Standard InChI Key MSIUIUDKTKNUET-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105955

Molecule Features

CHEMBL2105955 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CARBENZIDE
The Cochrane Collaboration CARBENZIDE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105955. 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
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.971
CHEMBL2382 Calpain 2 Homo sapiens 0.821
CHEMBL268 Cathepsin K Homo sapiens 0.624
CHEMBL338 Dopamine transporter Rattus norvegicus 0.247

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.985
CHEMBL2382 Calpain 2 Homo sapiens 0.916
CHEMBL268 Cathepsin K Homo sapiens 0.280

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.3 208.1212 2 4 50.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.36 2.39 2.15 2.15 1 15 0.74

Structural Alerts

There are 8 structural alerts for CHEMBL2105955. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSIUIUDKTKNUET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105955



ACToR 3240-20-8
eMolecules 28290653
Nikkaji J7.695C
PubChem 18608
PubChem: Thomson Pharma 15365156
SureChEMBL SCHEMBL2107475

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