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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420
CHEMBL420
Compound Name GUANABENZ
ChEMBL Synonyms Guanabenz | WY-8678 ACETATE | GUANABENZ ACETATE | WY-8678 | WYTENSIN
Max Phase 4 (Approved)
Trade Names GUANABENZ ACETATE | WYTENSIN
Molecular Formula C8H8Cl2N4

Additional synonyms for CHEMBL420 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)N\N=C\c1c(Cl)cccc1Cl
Standard InChI InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H ...
Download InChI
Standard InChI Key WDZVGELJXXEGPV-YIXHJXPBSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL420

Molecule Features

CHEMBL420 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor alpha-2 agonist Adrenergic receptor alpha-2 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis1ClinicalTrials
Bone NeoplasmsD001859EFO:0003820bone neoplasm1ClinicalTrials

Clinical Data

ClinicalTrials.gov GUANABENZ
The Cochrane Collaboration GUANABENZ

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 CHEMBL420. 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
CHEMBL4079 G-protein coupled receptor kinase 2 Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.999
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.999
CHEMBL2781 Sodium/hydrogen exchanger 1 Homo sapiens 0.999
CHEMBL4161 Urease Canavalia ensiformis 0.997
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.957
CHEMBL5678 G protein-coupled receptor kinase 5 Homo sapiens 0.931
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.926
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.913
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.805
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.792
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.768
CHEMBL5514 Huntingtin Homo sapiens 0.643
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.618
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.563
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.541
CHEMBL2392 DNA polymerase beta Homo sapiens 0.540
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.473
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.328
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.319



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.999
CHEMBL4161 Urease Canavalia ensiformis 0.999
CHEMBL4079 G-protein coupled receptor kinase 2 Homo sapiens 0.999
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.988
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.984
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.979
CHEMBL2781 Sodium/hydrogen exchanger 1 Homo sapiens 0.975
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.935
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.929
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.928
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.867
CHEMBL5514 Huntingtin Homo sapiens 0.864
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.793
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.614
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.543
CHEMBL2392 DNA polymerase beta Homo sapiens 0.514
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.496
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.446
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.335
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
231.1 230.0126 1.81 2 74.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.17 2.66 1.85 1 14 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL420. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDZVGELJXXEGPV-YIXHJXPBSA-N
PubChem SID: 26751943 SID: 50104618 SID: 50104619 SID: 90341577
Wikipedia Guanabenz

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420



ACToR 34817-44-2
ChEBI 5553
DrugCentral 3952
eMolecules 537527
FDA SRS GGD30112WC
Guide to Pharmacology 5443
KEGG Ligand C07034
Mcule MCULE-3449803623
Nikkaji J9.632F
PharmGKB PA164774903
PubChem 5702063
PubChem: Thomson Pharma 15390940 17434456
SureChEMBL SCHEMBL15389
ZINC ZINC000000001522

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