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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284092
CHEMBL284092
Compound Name GEPIRONE
ChEMBL Synonyms BMY 13805-1 | BMY-13805 | Variza | GEPIRONE | Ariza | GEPIRONE HYDROCHLORIDE | ORG-13011
Max Phase 2
Trade Names
Molecular Formula C19H29N5O2

Additional synonyms for CHEMBL284092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC(=O)N(CCCCN2CCN(CC2)c3ncccn3)C(=O)C1
Standard InChI InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8- ...
Download InChI
Standard InChI Key QOIGKGMMAGJZNZ-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL284092

Molecule Features

CHEMBL284092 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 GEPIRONE
The Cochrane Collaboration GEPIRONE

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 CHEMBL284092. 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
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.999
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.999
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 0.991
CHEMBL287 Sigma opioid receptor Homo sapiens 0.928
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.924



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
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.999
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.999

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
359.5 359.2321 1.48 6 69.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.72 1.06 .7 1 26 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL284092. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX19 - gepirone

ChemSpider ChemSpider:QOIGKGMMAGJZNZ-UHFFFAOYSA-N
Wikipedia Gepirone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284092



ACToR 83928-76-1
BindingDB 50005132
ChEBI 135990
DrugBank DB12184
DrugCentral 4562
eMolecules 36473049
EPA CompTox Dashboard DTXSID90232813
FDA SRS JW5Y7B8Z18
IBM Patent System 754E7DD8F860F1738EC108D48DCD0DBD
MolPort MolPort-005-942-415
Nikkaji J40.720H
PubChem 55191
PubChem: Thomson Pharma 14925895
SureChEMBL SCHEMBL79040
ZINC ZINC000002021499

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