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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL592218
CHEMBL592218
Compound Name KERACYANIN CHLORIDE
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

Molecule Features

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

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL592218

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
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4081 Coagulation factor III Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.999
CHEMBL2622 Aldose reductase Rattus norvegicus 0.999
CHEMBL1935 Aldehyde dehydrogenase Homo sapiens 0.999
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.998
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.997
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.995
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.995
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.989
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.976
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.974
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.915
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.875
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 0.790



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 1.000
CHEMBL2622 Aldose reductase Rattus norvegicus 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL2885 Carbonic anhydrase III Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL5896 Lysine-specific demethylase 4A Homo sapiens 1.000
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL5189 Sialidase Clostridium perfringens 1.000
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.999
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.998
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.998
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.997
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.997
CHEMBL4081 Coagulation factor III Homo sapiens 0.997

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
595.5 595.1663 0.25 6 250.51 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 10 3 15 10 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.41 - - - 3 42 0.14

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
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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