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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204189
CHEMBL1204189
Compound Name TIOSPIRONE HYDROCHLORIDE
ChEMBL Synonyms BMY 13859-1 | TIOSPIRONE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C24H33ClN4O2S

Additional synonyms for CHEMBL1204189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45
Standard InChI InChI=1S/C24H32N4O2S.ClH/c29-21-17-24(9-3-4-10-24)18-22(30)2 ...
Download InChI
Standard InChI Key RYAWYTKDKQCORF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1204189

Molecule Features

CHEMBL1204189 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:Unknown

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 CHEMBL1204189. 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
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3427 Dopamine D2 receptor Mus musculus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.999
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.998
CHEMBL240 HERG Homo sapiens 0.998
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.991



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL3427 Dopamine D2 receptor Mus musculus 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
440.6 440.2246 3.91 6 56.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.41 3.67 2.8 2 31 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL1204189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RYAWYTKDKQCORF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204189



ACToR 87691-92-7
EPA CompTox Dashboard DTXSID50236559
FDA SRS 45Q1DF53NN
PubChem 55751
PubChem: Drugs of the Future 12013513
PubChem: Thomson Pharma 14907794
SureChEMBL SCHEMBL122406

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