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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1215661
CHEMBL1215661
Compound Name PRUVANSERIN
ChEMBL Synonyms LY2422347 | PRUVANSERIN | LSN2422347 | PRUVANSERIN HYDROCHLORIDE | LSN2420586 | EMD-281014 | LSN-2422347 | EMD 390920
Max Phase 2
Trade Names
Molecular Formula C22H21FN4O

Additional synonyms for CHEMBL1215661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c3cccc4c(c[nH]c34)C#N)cc1
Standard InChI InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13- ...
Download InChI
Standard InChI Key AQRLDDAFYYAIJP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1215661

Molecule Features

CHEMBL1215661 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor PubMed

Clinical Data

ClinicalTrials.gov PRUVANSERIN
The Cochrane Collaboration PRUVANSERIN

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 CHEMBL1215661. 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
CHEMBL240 HERG Homo sapiens 0.990
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.838
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.814
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.762
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.712
CHEMBL231 Histamine H1 receptor Homo sapiens 0.657
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.394
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.366
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.365
CHEMBL3427 Dopamine D2 receptor Mus musculus 0.306
CHEMBL313 Serotonin transporter Rattus norvegicus 0.278



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL240 HERG Homo sapiens 0.998
CHEMBL231 Histamine H1 receptor Homo sapiens 0.969
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.931
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.885
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.810
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.769
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.762
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.708
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.637
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.592
CHEMBL313 Serotonin transporter Rattus norvegicus 0.572
CHEMBL264 Histamine H3 receptor Homo sapiens 0.316

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
376.4 376.1699 3.48 4 63.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.82 2.44 2.41 3 28 0.76

Structural Alerts

There are no structural alerts for CHEMBL1215661

Compound Cross References

ChemSpider ChemSpider:AQRLDDAFYYAIJP-UHFFFAOYSA-N
Wikipedia Pruvanserin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1215661



ACToR 443144-26-1
BindingDB 50324540
DrugBank DB13094
EPA CompTox Dashboard DTXSID40196133
FDA SRS UL09X1D9EM
IBM Patent System F41C31F928A0E9A22849AA29177940C6
Nikkaji J2.369.678I
PubChem 6433122
PubChem: Thomson Pharma 14804346
SureChEMBL SCHEMBL678751
ZINC ZINC000056898757

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