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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL209821
CHEMBL209821
Compound Name NALUZOTAN
ChEMBL Synonyms NALUZOTAN HYDROCHLORIDE | PRX-00023 | NALUZOTAN
Max Phase 3
Trade Names
Molecular Formula C23H38N4O3S

Additional synonyms for CHEMBL209821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1cccc(c1)N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2
Standard InChI InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-1 ...
Download InChI
Standard InChI Key SPWZXWDPAWDKQE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL209821

Molecule Features

CHEMBL209821 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 1a (5-HT1a) receptor agonist Serotonin 1a (5-HT1a) receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DEPRESSIVE DISORDERD003866EFO:0003761UNIPOLAR DEPRESSION2ClinicalTrials
EPILEPSY, TEMPORAL LOBED004833EFO:0000773TEMPORAL LOBE EPILEPSY2ClinicalTrials

Clinical Data

ClinicalTrials.gov NALUZOTAN
The Cochrane Collaboration NALUZOTAN

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 CHEMBL209821. 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
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.999
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.997
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.997
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.984
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.592
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.445
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.999
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.998
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.993
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.882
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.465
CHEMBL287 Sigma opioid receptor Homo sapiens 0.384
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 0.357
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.341
CHEMBL2337 Glycine transporter 1 Homo sapiens 0.322
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
450.6 450.2665 2.88 10 90.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.5 7.81 2.73 2.42 1 31 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL209821. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SPWZXWDPAWDKQE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL209821



ACToR 740873-06-7
BindingDB 50187377
FDA SRS LQ54E5B4EW
IBM Patent System AB04F6F18441B9DD5D7EDF1565E0DCC0
PubChem 11430856
PubChem: Thomson Pharma 16528265
SureChEMBL SCHEMBL678016
ZINC ZINC000003963096

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