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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL828
CHEMBL828
Compound Name PHENOTHIAZINE
ChEMBL Synonyms PHENTHIAZINE | THIODIPHENYLAMINE | NEMAZINE | PHENOTHIAZINE
Max Phase 0
Trade Names
Molecular Formula C12H9NS

Additional synonyms for CHEMBL828 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h ...
Download InChI
Standard InChI Key WJFKNYWRSNBZNX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL828

Molecule Features

CHEMBL828 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

Clinical Data

ClinicalTrials.gov PHENOTHIAZINE
The Cochrane Collaboration PHENOTHIAZINE

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 CHEMBL828. 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
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 1.000
CHEMBL4092 c-Jun N-terminal kinase 3 Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 0.998
CHEMBL6152 Alpha-synuclein Homo sapiens 0.998
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.996
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.994
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.978
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.947
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.938
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.916
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.897
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.859
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.744
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.741
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.662
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.637
CHEMBL6184 Transporter Rattus norvegicus 0.590
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.586
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.580
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.552



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4092 c-Jun N-terminal kinase 3 Rattus norvegicus 1.000
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 1.000
CHEMBL6152 Alpha-synuclein Homo sapiens 0.999
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.998
CHEMBL231 Histamine H1 receptor Homo sapiens 0.995
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.992
CHEMBL4586 Seed lipoxygenase-1 Glycine max 0.988
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.977
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.973
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.844
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.818
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.756
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.751
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.706
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.656
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.551
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.546
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.519
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.440
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.396

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
199.3 199.0456 3.89 0 12.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.15 4.15 2 14 0.59

Structural Alerts

There are no structural alerts for CHEMBL828

Compound Cross References

ChemSpider ChemSpider:WJFKNYWRSNBZNX-UHFFFAOYSA-N
PubChem SID: 11532870 SID: 144204641 SID: 144213971 SID: 170466563 SID: 17389765 SID: 26752918 SID: 56436655 SID: 57287888 SID: 92093121
Wikipedia Phenothiazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL828



ACToR 92-84-2 8023-30-1
BindingDB 50012855
Brenda 23631 151229 10751
ChEBI 37931
ChemicalBook CB2272320
eMolecules 511655
EPA CompTox Dashboard DTXSID5021126
FDA SRS GS9EX7QNU6
IBM Patent System DE5286EF8D576CC7189BEE8F36D35877
LINCS LSM-3324
Mcule MCULE-2058587296
Metabolights MTBLC37931
MolPort MolPort-001-779-815
NIH Clinical Collection SAM001246855
Nikkaji J3.932B
NMRShiftDB 10016278
PubChem 7108
PubChem: Thomson Pharma 14892035
SureChEMBL SCHEMBL9114
ZINC ZINC000100009616

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