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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL93240
CHEMBL93240
Compound Name METITEPINE
ChEMBL Synonyms Methiothepin Mesylate | Metitepine | METHIOTHEPIN
Max Phase 0
Trade Names
Molecular Formula C20H24N2S2

Additional synonyms for CHEMBL93240 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1
Standard InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6- ...
Download InChI
Standard InChI Key RLJFTICUTYVZDG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL93240

Molecule Features

CHEMBL93240 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov METITEPINE
The Cochrane Collaboration METITEPINE

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 CHEMBL93240. 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
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.999
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.999
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.998
CHEMBL2370 Norepinephrine transporter Mus musculus 0.995
CHEMBL2799 Dopamine transporter Mus musculus 0.991
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.990
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.985



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL3122 Alpha-1b adrenergic receptor Mesocricetus auratus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.999
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.999
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.999
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.997
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.997
CHEMBL2370 Norepinephrine transporter Mus musculus 0.995
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.993
CHEMBL2799 Dopamine transporter Mus musculus 0.984
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.955

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.6 356.1381 4.4 2 6.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.95 3.8 2.89 2 24 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL93240. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RLJFTICUTYVZDG-UHFFFAOYSA-N
PubChem SID: 144204467 SID: 170466339 SID: 26751783 SID: 50104468 SID: 50104469 SID: 50104470 SID: 90341652

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL93240



ACToR 20229-30-5
BindingDB 78940
Brenda 48204
ChEBI 64203
EPA CompTox Dashboard DTXSID2044000
Guide to Pharmacology 89
IBM Patent System 630E1A9B32F6312A5FABA3400D601216
LINCS LSM-4320
MolPort MolPort-003-813-019
Nikkaji J10.954A
PubChem 4106
PubChem: Drugs of the Future 12012717
PubChem: Thomson Pharma 14828076
SureChEMBL SCHEMBL113526

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