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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285802
CHEMBL285802
Compound Name ZOTEPINE
ChEMBL Synonyms ZOTEPINE | ZOLEPTIL 100 | ZOLEPTIL 25 | ZOLEPTIL 50
Max Phase 4 (Approved)
Trade Names ZOLEPTIL 25 | ZOLEPTIL 50 | ZOLEPTIL 100
Molecular Formula C18H18ClNOS

Additional synonyms for CHEMBL285802 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
Standard InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13) ...
Download InChI
Standard InChI Key HDOZVRUNCMBHFH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL285802

Molecule Features

CHEMBL285802 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Psychotic DisordersD011618EFO:0005407psychosis4ATC

Clinical Data

ClinicalTrials.gov ZOTEPINE
The Cochrane Collaboration ZOTEPINE

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 CHEMBL285802. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.997
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.982
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.918
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.880
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.835
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.761
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.688
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.648
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.629
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.589
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.444
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.394
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.998
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.981
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.962
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.900
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.895
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.656
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.628
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.553
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.302
CHEMBL4245 Estrogen-related receptor gamma Homo sapiens 0.281

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
331.9 331.0798 4.88 4 12.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.72 5.43 4.1 2 22 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL285802. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05A - ANTIPSYCHOTICS
N05AX - Other antipsychotics
N05AX11 - zotepine

ChemSpider ChemSpider:HDOZVRUNCMBHFH-UHFFFAOYSA-N
PubChem SID: 144206686 SID: 170465934
Wikipedia Zotepine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285802



ACToR 26615-21-4
BindingDB 35255
Brenda 152141 151939
ChEBI 32316
DrugBank DB09225
DrugCentral 2875
eMolecules 31430494
EPA CompTox Dashboard DTXSID9023756
FDA SRS U29O83JAZW
Guide to Pharmacology 103
IBM Patent System 948A7C4686D2EE552D1EC57B12D55F1A
LINCS LSM-6636
MolPort MolPort-003-986-686
Nikkaji J3.479G
NMRShiftDB 20218795
PubChem 5736
PubChem: Drugs of the Future 12013422
PubChem: Thomson Pharma 14899864
SureChEMBL SCHEMBL114409
ZINC ZINC000000002264

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