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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1301
CHEMBL1301
Compound Name HYDROXYSTILBAMIDINE
ChEMBL Synonyms HYDROXYSTILBAMIDINE | OXISTILBAMIDINE ISETHIONATE | NSC-259242 | HYDROXYSTILBAMIDINE ISETHIONATE
Max Phase 4 (Approved)
Trade Names HYDROXYSTILBAMIDINE ISETHIONATE
Molecular Formula C16H16N4O

Additional synonyms for CHEMBL1301 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(\C=C\c2ccc(cc2O)C(=N)N)cc1
Standard InChI InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13( ...
Download InChI
Standard InChI Key TUESWZZJYCLFNL-DAFODLJHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1301

Molecule Features

CHEMBL1301 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA PubMed
RNA inhibitor RNA PubMed

Clinical Data

ClinicalTrials.gov HYDROXYSTILBAMIDINE
The Cochrane Collaboration HYDROXYSTILBAMIDINE

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 CHEMBL1301. 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
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL2319 Kallikrein 1 Homo sapiens 1.000
CHEMBL209 Trypsin I Homo sapiens 0.999
CHEMBL3656 Coagulation factor X Bos taurus 0.999
CHEMBL3991 Coagulation factor VII Homo sapiens 0.999
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.999
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.997
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.988
CHEMBL244 Coagulation factor X Homo sapiens 0.979
CHEMBL204 Thrombin Homo sapiens 0.977
CHEMBL2000 Plasma kallikrein Homo sapiens 0.928
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.916
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.904
CHEMBL4472 Trypsin II Bos taurus 0.900
CHEMBL3018 Matriptase Homo sapiens 0.890
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.755
CHEMBL3318 Tyrosinase Agaricus bisporus 0.744
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.619



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 1.000
CHEMBL2366 Trypsin Sus scrofa 1.000
CHEMBL3243909 Glandular kallikrein Sus scrofa 1.000
CHEMBL2319 Kallikrein 1 Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.999
CHEMBL204 Thrombin Homo sapiens 0.999
CHEMBL3656 Coagulation factor X Bos taurus 0.999
CHEMBL209 Trypsin I Homo sapiens 0.998
CHEMBL3318 Tyrosinase Agaricus bisporus 0.993
CHEMBL4081 Coagulation factor III Homo sapiens 0.993
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.991
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.983
CHEMBL3991 Coagulation factor VII Homo sapiens 0.982
CHEMBL244 Coagulation factor X Homo sapiens 0.969
CHEMBL4444 Vitamin K-dependent protein C Homo sapiens 0.955
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.942
CHEMBL2000 Plasma kallikrein Homo sapiens 0.858

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
280.3 280.1324 1.69 4 119.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 5 0 5 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.2 12.77 1.3 -1.76 2 21 0.33

Structural Alerts

There are 8 structural alerts for CHEMBL1301. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TUESWZZJYCLFNL-DAFODLJHSA-N
PubChem SID: 124893257 SID: 29218047
Wikipedia Hydroxystilbamidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1301



Nikkaji J9.866C
PubChem: Thomson Pharma 14972873
SureChEMBL SCHEMBL108492
ZINC ZINC000000001547

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