ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL131819
CHEMBL131819
Compound Name TAZOMELINE
ChEMBL Synonyms TAZOMELINE CITRATE | TAZOMELINE
Max Phase 0
Trade Names
Molecular Formula C14H23N3S2

Additional synonyms for CHEMBL131819 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCSc1nsnc1C2=CCCN(C)C2
Standard InChI InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8- ...
Download InChI
Standard InChI Key XUHMGFKQBWZWPO-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL131819

Molecule Features

CHEMBL131819 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 TAZOMELINE
The Cochrane Collaboration TAZOMELINE

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 CHEMBL131819. 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
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.880
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.722
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.669
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.659
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.623
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.244



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL4464 Acyl coenzyme A:cholesterol acyltransferase 1 Mus musculus 0.995
CHEMBL3733 Muscarinic acetylcholine receptor M1 Mus musculus 0.993
CHEMBL3593 Lanosterol synthase Homo sapiens 0.885
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.880
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.815
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.797
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.629
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.600
CHEMBL3383 Carboxylesterase Sus scrofa 0.297
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.250
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.249

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
297.5 297.1333 3.93 7 29.02 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.42 4.95 4.64 1 19 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL131819. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUHMGFKQBWZWPO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL131819



ACToR 131987-54-7
BindingDB 50003355
EPA CompTox Dashboard DTXSID80157288
FDA SRS QDP6S14W5W
IBM Patent System F0B073298052DF4817180144323BDB5C
Nikkaji J489.349B
PubChem 131460
PubChem: Thomson Pharma 14751601
SureChEMBL SCHEMBL195235
ZINC ZINC000001538288

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