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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44746
CHEMBL44746
Compound Name KHELLIN
ChEMBL Synonyms AMMIVIN | KHELLOYD | Khellin
Max Phase 0
Trade Names
Molecular Formula C14H12O5

Additional synonyms for CHEMBL44746 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c2OC(=CC(=O)c2c(OC)c3ccoc13)C
Standard InChI InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17 ...
Download InChI
Standard InChI Key HSMPDPBYAYSOBC-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL44746

Molecule Features

CHEMBL44746 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 KHELLIN
The Cochrane Collaboration KHELLIN

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 CHEMBL44746. 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
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.993
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.951
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.940
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.933
CHEMBL2392 DNA polymerase beta Homo sapiens 0.929
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.927
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.770
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.761
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.681
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.648
CHEMBL5514 Huntingtin Homo sapiens 0.632
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.622
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.619
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.446
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.437
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.423
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.382



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4818 Voltage-gated potassium channel subunit Kv1.3 Mus musculus 1.000
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.953
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.949
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.935
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.919
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.883
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.882
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.856
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.853
CHEMBL2392 DNA polymerase beta Homo sapiens 0.846
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.800
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.753
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.749
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.730
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.701
CHEMBL1287620 Fructose-bisphosphate aldolase Mycobacterium tuberculosis 0.669
CHEMBL5514 Huntingtin Homo sapiens 0.619

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.2 260.0685 2.86 2 61.81 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.73 1.73 3 19 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL44746. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSMPDPBYAYSOBC-UHFFFAOYSA-N
PubChem SID: 11112216 SID: 124882072 SID: 144203925 SID: 170466493 SID: 26747029 SID: 56422220 SID: 855890
Wikipedia Khellin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44746



ACToR 82-02-0
ChEBI 6133
DrugCentral 3313
eMolecules 524621
EPA CompTox Dashboard DTXSID9045267
FDA SRS 5G117T0TJZ
IBM Patent System 64BED8161C38C9F6E6728544627E50F1
KEGG Ligand C09010
LINCS LSM-5863
LipidMaps LMPK13110001
Mcule MCULE-6233012340
MolPort MolPort-000-724-273
Nikkaji J24.827D
NMRShiftDB 20191737
PubChem 3828
PubChem: Thomson Pharma 14823733
SureChEMBL SCHEMBL9655
ZINC ZINC000000056654

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