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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL92484
CHEMBL92484
Compound Name APTIGANEL
ChEMBL Synonyms APTIGANEL HYDROCHLORIDE | CERESTAT | CNS 1102 | APTIGANEL
Max Phase 0
Trade Names
Molecular Formula C20H21N3

Additional synonyms for CHEMBL92484 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23
Standard InChI InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-1 ...
Download InChI
Standard InChI Key BFNCJMURTMZBTE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL92484

Molecule Features

CHEMBL92484 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 APTIGANEL
The Cochrane Collaboration APTIGANEL

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 CHEMBL92484. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 0.939
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.917
CHEMBL5719 Cell division protein kinase 8 Homo sapiens 0.588
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 0.320
CHEMBL2425 Dihydrofolate reductase Toxoplasma gondii 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL2363 Dihydrofolate reductase Rattus norvegicus 0.930
CHEMBL5719 Cell division protein kinase 8 Homo sapiens 0.485
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.375

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
303.4 303.1735 4.63 5 39.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.44 4.74 2.82 3 23 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL92484. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BFNCJMURTMZBTE-UHFFFAOYSA-N
PubChem SID: 11110942 SID: 50111012 SID: 90341696
Wikipedia Aptiganel

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL92484



ACToR 137159-92-3
BindingDB 50043958
ChEBI 135286
EPA CompTox Dashboard DTXSID4048432
FDA SRS 46475LV84I
IBM Patent System B6E0EF92AFE5AA9B65D9884D6D5AB19D
Nikkaji J574.577B
PubChem 60840
PubChem: Thomson Pharma 14898546
SureChEMBL SCHEMBL151144
ZINC ZINC000012466820

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