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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46917
CHEMBL46917
Compound Name CARBARIL
ChEMBL Synonyms CARBARIL | CARBARYL | ENT-23969
Max Phase 4 (Approved)
Trade Names
Molecular Formula C12H11NO2

Additional synonyms for CHEMBL46917 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)Oc1cccc2ccccc12
Standard InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11 ...
Download InChI
Standard InChI Key CVXBEEMKQHEXEN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL46917

Molecule Features

CHEMBL46917 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov CARBARIL
The Cochrane Collaboration CARBARIL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL46917. 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
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.998
CHEMBL220 Acetylcholinesterase Homo sapiens 0.796
CHEMBL248 Leukocyte elastase Homo sapiens 0.710
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.508
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.502

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.969
CHEMBL220 Acetylcholinesterase Homo sapiens 0.788
CHEMBL248 Leukocyte elastase Homo sapiens 0.588
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.386
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
201.2 201.079 2.5 2 38.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.02 - 2.34 2.34 2 15 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL46917. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11A - CARBAMATES
A11A7 - CARBARYL
ChemSpider ChemSpider:CVXBEEMKQHEXEN-UHFFFAOYSA-N
PubChem SID: 144204545 SID: 144209034 SID: 144211171 SID: 170465695 SID: 17389992 SID: 26730497 SID: 26752735 SID: 50105386
Wikipedia Carbaryl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46917



ACToR 11095-11-7 63-25-2 3197-92-0 27636-33-5
BindingDB 50128572
ChEBI 3390
DrugCentral 3066
eMolecules 497088
EPA CompTox Dashboard DTXSID9020247
FDA SRS R890C8J3N1
IBM Patent System 197AFEB344CD8529A9B1E40FE49653F5
KEGG Ligand C07491
LINCS LSM-37123
Mcule MCULE-7779321694
MolPort MolPort-001-826-564
Nikkaji J2.354J
NMRShiftDB 20208857
PubChem 6129
PubChem: Thomson Pharma 14892051
SureChEMBL SCHEMBL26737
ZINC ZINC000000001090

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