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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104020
CHEMBL2104020
Compound Name CARBUBARB
ChEMBL Synonyms CARBUBARBITAL | CARBUBARB | TYLEMALUM
Max Phase 0
Trade Names
Molecular Formula C11H17N3O5

Additional synonyms for CHEMBL2104020 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1(CCOC(=O)N)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18 ...
Download InChI
Standard InChI Key ZWGPHQZXAPWKOV-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104020

Molecule Features

CHEMBL2104020 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 CARBUBARB
The Cochrane Collaboration CARBUBARB

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104020. 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
CHEMBL3318 Tyrosinase Agaricus bisporus 0.997
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.979
CHEMBL3081 Aldose reductase Bos taurus 0.959
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.938
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.768
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.758
CHEMBL4349 N-acylsphingosine-amidohydrolase Homo sapiens 0.733
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.719
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.670
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.594
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.533
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.508
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.324
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.311
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.296
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.286
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.274
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3318 Tyrosinase Agaricus bisporus 0.992
CHEMBL3081 Aldose reductase Bos taurus 0.962
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.950
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.857
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.728
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.712
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.699
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.619
CHEMBL2331070 Acid ceramidase Rattus norvegicus 0.614
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.532
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.527
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.467
CHEMBL4349 N-acylsphingosine-amidohydrolase Homo sapiens 0.410
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.291

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
271.3 271.1168 0.01 6 127.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.73 - .2 .04 0 19 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL2104020. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWGPHQZXAPWKOV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104020



ACToR 960-05-4
ChEBI 135116
DrugCentral 3702
EPA CompTox Dashboard DTXSID70242076
FDA SRS SIW4YR11ST
IBM Patent System 1793D1E812DC8450971D9225FF27F4E0
Nikkaji J64.514A
PubChem 13743
PubChem: Thomson Pharma 15393142
SureChEMBL SCHEMBL1643699

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