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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103880
CHEMBL2103880
Compound Name CERLAPIRDINE
ChEMBL Synonyms CERLAPIRDINE | WAY-262531 | CERLAPIRDINE HYDROCHLORIDE | PF-05212365 | SAM-531
Max Phase 2
Trade Names
Molecular Formula C22H23N3O3S

Additional synonyms for CHEMBL2103880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCCOc1ccc2[nH]nc(c2c1)S(=O)(=O)c3cccc4ccccc34
Standard InChI InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17 ...
Download InChI
Standard InChI Key NXQGEDVQXVTCDA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2103880

Molecule Features

CHEMBL2103880 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 6 (5-HT6) receptor antagonist Serotonin 6 (5-HT6) receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials

Clinical Data

ClinicalTrials.gov CERLAPIRDINE
The Cochrane Collaboration CERLAPIRDINE

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 CHEMBL2103880. 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
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 0.652
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.592
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.437
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.396
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.357
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.229



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.999
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.999
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.995
CHEMBL220 Acetylcholinesterase Homo sapiens 0.892
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.771
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.581
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.392
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.256
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.235

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
409.5 409.146 3.88 7 75.29 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.7 9.29 3.95 2.1 4 29 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL2103880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXQGEDVQXVTCDA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103880



BindingDB 50044616
DrugBank DB12229
FDA SRS EK40PJ0V49
Guide to Pharmacology 7356
IBM Patent System 104020BC8A91DBDDEB60A7D94DC134DF 652EAE2F0B653FA188CDE3A1156581BE
Nikkaji J2.846.986A
PubChem 16071605
PubChem: Drugs of the Future 99431622
PubChem: Thomson Pharma 24714118
SureChEMBL SCHEMBL3534330

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