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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL647
CHEMBL647
Compound Name APRACLONIDINE
ChEMBL Synonyms IOPIDINE | AL02145 | APLONIDINE HYDROCHLORIDE | IOPIDINE 1% | APRACLONIDINE HYDROCHLORIDE | APRACLONIDINE
Max Phase 4 (Approved)
Trade Names APRACLONIDINE HYDROCHLORIDE | IOPIDINE | IOPIDINE 1%
Molecular Formula C9H10Cl2N4

Additional synonyms for CHEMBL647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
Standard InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9 ...
Download InChI
Standard InChI Key IEJXVRYNEISIKR-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL647

Molecule Features

CHEMBL647 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor alpha-2 agonist Adrenergic receptor alpha-2 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlaucomaD005901EFO:0000516glaucoma4ATC

Clinical Data

ClinicalTrials.gov APRACLONIDINE
The Cochrane Collaboration APRACLONIDINE

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 CHEMBL647. 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
CHEMBL5221 Nischarin Rattus norvegicus 0.994
CHEMBL3923 Nischarin Homo sapiens 0.393

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL3923 Nischarin Homo sapiens 0.430
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 0.251

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
245.1 244.0283 1.76 1 62.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.41 .87 -.76 1 15 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL647. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EA - Sympathomimetics in glaucoma therapy 1)
S01EA03 - apraclonidine

ChemSpider ChemSpider:IEJXVRYNEISIKR-UHFFFAOYSA-N
DailyMed apraclonidine hydrochloride
PubChem SID: 11110712 SID: 50110931 SID: 90341674
Wikipedia Apraclonidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL647



ACToR 66711-21-5
BindingDB 50021812 81926
ChEBI 2788
DrugBank DB00964
DrugCentral 229
EPA CompTox Dashboard DTXSID1048415
FDA SRS 843CEN85DI
Guide to Pharmacology 7117
Human Metabolome Database HMDB0015099
IBM Patent System 1B8AC4A2D20448996CC0FE2302A618A4
KEGG Ligand C07668
Nikkaji J247.956G
PharmGKB PA164748866
PubChem 2216
PubChem: Thomson Pharma 16363243 14749680
SureChEMBL SCHEMBL34127
ZINC ZINC000000020231

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