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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL278581
CHEMBL278581
Compound Name ALINIDINE
ChEMBL Synonyms ST-567 | ST 567-BR [AS HYDROBROMIDE] | Alinidine
Max Phase 0
Trade Names
Molecular Formula C12H13Cl2N3

Additional synonyms for CHEMBL278581 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(Cl)c1N(CC=C)C2=NCCN2
Standard InChI InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5 ...
Download InChI
Standard InChI Key OXTYVEUAQHPPMV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL278581

Molecule Features

CHEMBL278581 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 ALINIDINE
The Cochrane Collaboration ALINIDINE

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 CHEMBL278581. 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
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.999
CHEMBL222 Norepinephrine transporter Homo sapiens 0.998
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.988
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.987
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 0.948
CHEMBL3593 Lanosterol synthase Homo sapiens 0.524
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.476
CHEMBL1882 Neuronal acetylcholine receptor protein alpha-4 subunit Homo sapiens 0.466
CHEMBL228 Serotonin transporter Homo sapiens 0.362
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.358
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.263



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.997
CHEMBL222 Norepinephrine transporter Homo sapiens 0.984
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 0.737
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.613
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.540
CHEMBL3593 Lanosterol synthase Homo sapiens 0.465
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.443
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.311
CHEMBL238 Dopamine transporter Homo sapiens 0.269
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.2 269.0487 3.18 4 27.63 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.75 3.49 1.51 1 17 0.85

Structural Alerts

There are 3 structural alerts for CHEMBL278581. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OXTYVEUAQHPPMV-UHFFFAOYSA-N
PubChem SID: 144205555 SID: 29216404
Wikipedia Alinidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL278581



ACToR 33178-86-8
BindingDB 85231
EPA CompTox Dashboard DTXSID4022571
FDA SRS E7IDJ8DS1D
IBM Patent System DD21463E9D7A6FF2930F5934B2582F69
Nikkaji J19.734C
PubChem 36354
PubChem: Drugs of the Future 12013005
PubChem: Thomson Pharma 14872621
SureChEMBL SCHEMBL828946
ZINC ZINC000000003723

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