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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL592218
CHEMBL592218
Compound Name KERACYANIN
ChEMBL Synonyms KERACYANIN
Max Phase 0
Trade Names
Molecular Formula C27H31ClO15

Additional synonyms for CHEMBL592218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+] ...
Download SMILES
Standard InChI InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-1 ...
Download InChI
Standard InChI Key ADZHXBNWNZIHIX-XYGAWYNKSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL592218

Molecule Features

CHEMBL592218 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

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 CHEMBL592218. 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
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.998
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.998
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.997
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.991
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.986
CHEMBL4355 Serine/threonine-protein kinase GAK Homo sapiens 0.985
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.968
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.950
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.937
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.904
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.895
CHEMBL3021 Estrogen receptor beta Rattus norvegicus 0.866
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.777
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.734



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL1973 Tyrosinase Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL2443 Kallikrein 7 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4660 Lymphocyte differentiation antigen CD38 Homo sapiens 1.000
CHEMBL2885 Carbonic anhydrase III Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 1.000
CHEMBL5189 Sialidase Clostridium perfringens 1.000
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.999
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 0.999
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.999
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.998
CHEMBL5939 Endoplasmic reticulum aminopeptidase 1 Homo sapiens 0.996
CHEMBL1075302 Sodium/glucose cotransporter 2 Mus musculus 0.995

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
595.5 595.1657 -0.77 6 250.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 10 3 15 10 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.41 - - - 3 42 0.12

Structural Alerts

There are 7 structural alerts for CHEMBL592218. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ADZHXBNWNZIHIX-XYGAWYNKSA-N
Wikipedia Antirrhinin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL592218



ACToR 1329-47-1 18719-76-1
ChEBI 16726
eMolecules 29538414
FDA SRS V0N2VMB4FV
KEGG Ligand C04491
MolPort MolPort-006-122-704
PubChem 29231
PubChem: Drugs of the Future 12015950
PubChem: Thomson Pharma 15038323
SureChEMBL SCHEMBL161440

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