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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1412041
CHEMBL1412041
Compound Name CATHINE
ChEMBL Synonyms CATHINE
Max Phase 0
Trade Names
Molecular Formula C9H13NO

Additional synonyms for CHEMBL1412041 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](N)[C@@H](O)c1ccccc1
Standard InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2, ...
Download InChI
Standard InChI Key DLNKOYKMWOXYQA-IONNQARKSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1412041

Molecule Features

CHEMBL1412041 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OBESITYD009765EFO:0001073OBESITY4ATC

Clinical Data

ClinicalTrials.gov CATHINE
The Cochrane Collaboration CATHINE

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 CHEMBL1412041. 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
CHEMBL286 Renin Homo sapiens 0.954
CHEMBL2590 Aminopeptidase N Sus scrofa 0.791
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.753
CHEMBL222 Norepinephrine transporter Homo sapiens 0.720
CHEMBL238 Dopamine transporter Homo sapiens 0.617
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.568
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.477
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.294
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.268
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2590 Aminopeptidase N Sus scrofa 0.997
CHEMBL286 Renin Homo sapiens 0.944
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.817
CHEMBL222 Norepinephrine transporter Homo sapiens 0.727
CHEMBL238 Dopamine transporter Homo sapiens 0.683
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.660
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.466
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.465
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.305
CHEMBL228 Serotonin transporter Homo sapiens 0.263
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.230
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.217
CHEMBL1907 Aminopeptidase N Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
151.2 151.0997 0.8 2 46.25 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.07 8.47 .36 -1.52 1 11 0.66

Structural Alerts

There are no structural alerts for CHEMBL1412041

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A08 - ANTIOBESITY PREPARATIONS, EXCL. DIET PRODUCTS
A08A - ANTIOBESITY PREPARATIONS, EXCL. DIET PRODUCTS
A08AA - Centrally acting antiobesity products
A08AA07 - cathine

ChemSpider ChemSpider:DLNKOYKMWOXYQA-IONNQARKSA-N
PubChem SID: 11112311

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1412041



BindingDB 50405615
ChEBI 4109
DrugBank DB01486
DrugCentral 3389
eMolecules 6862841
FDA SRS E1L4ZW2F8O
IBM Patent System AA8648FD859A182C788F331DEE923231
KEGG Ligand C08300
Nikkaji J9.386F
PubChem 441457
PubChem: Thomson Pharma 16166228 14891628
SureChEMBL SCHEMBL34132
ZINC ZINC000000001100

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