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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104025
CHEMBL2104025
Compound Name AMIKHELLINE
ChEMBL Synonyms AMIKHELLINE
Max Phase 0
Trade Names
Molecular Formula C18H21NO5

Additional synonyms for CHEMBL2104025 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCOc1c2OC(=CC(=O)c2c(O)c3ccoc13)C
Standard InChI InChI=1S/C18H21NO5/c1-4-19(5-2)7-9-23-18-16-12(6-8-22-16)15( ...
Download InChI
Standard InChI Key QZBPFSZZMYTRIA-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104025

Molecule Features

CHEMBL2104025 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 AMIKHELLINE
The Cochrane Collaboration AMIKHELLINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104025. 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
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL242 Estrogen receptor beta Homo sapiens 0.981
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.966
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.898
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.629
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.599
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.478
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.381
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.309
CHEMBL4567 Phosphodiesterase 5A Rattus norvegicus 0.297
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.275
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.267
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.253
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.206
CHEMBL2392 DNA polymerase beta Homo sapiens 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 1.000
CHEMBL4818 Voltage-gated potassium channel subunit Kv1.3 Mus musculus 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.941
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.933
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.831
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.699
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.647
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.646
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.584
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.579
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.578
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.441
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.339
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.327
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.310
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.298
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.253
CHEMBL2392 DNA polymerase beta Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
331.4 331.142 3.27 6 76.05 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.96 9.34 2.36 .22 3 24 0.75

Structural Alerts

There are 3 structural alerts for CHEMBL2104025. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QZBPFSZZMYTRIA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104025



ACToR 4439-67-2
EPA CompTox Dashboard DTXSID20196151
FDA SRS BD9T227F6M
IBM Patent System 8219EB1591AA45AE745B507E2A90EED3
Nikkaji J8.730K
PubChem 71198
PubChem: Thomson Pharma 15495286

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