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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL10085
CHEMBL10085
Compound Name MAZAPERTINE
ChEMBL Synonyms MAZAPERTINE | RWJ 37796 | MAZAPERTINE SUCCINATE | RWJ-377796
Max Phase 0
Trade Names
Molecular Formula C26H35N3O2

Additional synonyms for CHEMBL10085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1ccccc1N2CCN(Cc3cccc(c3)C(=O)N4CCCCC4)CC2
Standard InChI InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-2 ...
Download InChI
Standard InChI Key ZKZFPRUSWCYSGT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL10085

Molecule Features

CHEMBL10085 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 MAZAPERTINE
The Cochrane Collaboration MAZAPERTINE

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 CHEMBL10085. 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
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.991
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.986
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.949
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.816
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.678
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.512
CHEMBL264 Histamine H3 receptor Homo sapiens 0.322
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.250
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.226
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.999
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.997
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.996
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.884
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.605
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.581
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.471
CHEMBL264 Histamine H3 receptor Homo sapiens 0.312
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.223
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
421.6 421.2729 4.42 6 36.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.23 3.79 3.43 2 31 0.69

Structural Alerts

There are no structural alerts for CHEMBL10085

Compound Cross References

ChemSpider ChemSpider:ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Wikipedia Mazapertine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL10085



ACToR 134208-17-6
BindingDB 50029257
EPA CompTox Dashboard DTXSID40158594
FDA SRS N0X1XW704P
IBM Patent System 2DDF5E01FBBA76748C7FD0E89B954261
Nikkaji J587.525K
PubChem 60820
PubChem: Thomson Pharma 14758304
SureChEMBL SCHEMBL636631

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