ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1621
CHEMBL1621
Compound Name PALIPERIDONE
ChEMBL Synonyms PALIPERIDONE | XEPLION | INVEGA | TREVICTA | RO76477
Max Phase 4 (Approved)
Trade Names INVEGA | XEPLION | PALIPERIDONE | TREVICTA
Molecular Formula C23H27FN4O3

Additional synonyms for CHEMBL1621 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCC(O)C5=N1
Standard InChI InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25- ...
Download InChI
Standard InChI Key PMXMIIMHBWHSKN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1621

Molecule Features

CHEMBL1621 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D2 receptor antagonist Dopamine D2 receptor DailyMed
Serotonin 2a (5-HT2a) receptor antagonist Serotonin 2a (5-HT2a) receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials
Autistic DisorderD001321EFO:0003758autism3ClinicalTrials
Psychotic DisordersD011618EFO:0005407psychosis4ATC
Bipolar DisorderD001714EFO:0000289bipolar disorder3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Psychotic DisordersD011618EFO:0005411schizoaffective disorder4ClinicalTrials
DailyMed
DailyMed
DailyMed
SchizophreniaD012559EFO:0000692schizophrenia4ClinicalTrials
DailyMed
DailyMed
DailyMed
DementiaD003704HP:0000726dementia3ClinicalTrials

Clinical Data

ClinicalTrials.gov PALIPERIDONE
The Cochrane Collaboration PALIPERIDONE

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 CHEMBL1621. 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
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.997
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.994
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.965
CHEMBL240 HERG Homo sapiens 0.672
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.474
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.345
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.312



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.996
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.987
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.960
CHEMBL240 HERG Homo sapiens 0.951
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.805
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.388
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 0.337

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
426.5 426.2067 3.08 4 84.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13 8.07 1.41 .61 3 31 0.69

Structural Alerts

There are no structural alerts for CHEMBL1621

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AX - Other antipsychotics
N05AX13 - paliperidone

ChemSpider ChemSpider:PMXMIIMHBWHSKN-UHFFFAOYSA-N
DailyMed paliperidone
PubChem SID: 90341688
Wikipedia Paliperidone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1621



ACToR 130049-84-2
BindingDB 50252513
ChEBI 83804
ChemicalBook CB9222359
DrugBank DB01267
DrugCentral 4137
eMolecules 8321735
Guide to Pharmacology 7258
Human Metabolome Database HMDB0015396
IBM Patent System 2CC816409C6A6D4CD5CE69E838F8F4DD
Mcule MCULE-5597043685
MolPort MolPort-020-313-413 MolPort-003-848-059
Nikkaji J508.304D
PharmGKB PA163518919
PubChem 115237
PubChem: Drugs of the Future 22395187
PubChem: Thomson Pharma 14905143
SureChEMBL SCHEMBL436689

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