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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 EMD-281014 | EMD 390920 | LSN-2422347 | LY2422347 | LSN2420586 | PRUVANSERIN | LSN2422347 | PRUVANSERIN HYDROCHLORIDE
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 0.924
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.850
CHEMBL231 Histamine H1 receptor Homo sapiens 0.719
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.658
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.431
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.410
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.383
CHEMBL313 Serotonin transporter Rattus norvegicus 0.288
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL240 HERG Homo sapiens 0.996
CHEMBL231 Histamine H1 receptor Homo sapiens 0.977
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.904
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.899
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.730
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.641
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.617
CHEMBL313 Serotonin transporter Rattus norvegicus 0.593
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.471
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.297
CHEMBL264 Histamine H3 receptor Homo sapiens 0.281

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
9.1 3.46 1.75 1.75 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
EPA CompTox Dashboard DTXSID40196133
FDA SRS UL09X1D9EM
IBM Patent System F41C31F928A0E9A22849AA29177940C6
Nikkaji J2.369.678I
PubChem 6433122
PubChem: Thomson Pharma 14804346
SureChEMBL SCHEMBL678751

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