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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL770
CHEMBL770
Compound Name TOLAZOLINE
ChEMBL Synonyms PRISCOLINE | BENZAZOLINE HYDROCHLORIDE | Benzidazol | TOLAZOLINE HYDROCHLORIDE | PRISCOL | TOLAZOLINE | Priscoline
Max Phase 4 (Approved)
Trade Names PRISCOL | Benzidazol | PRISCOLINE
Molecular Formula C10H12N2

Additional synonyms for CHEMBL770 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(C1=NCCN1)c2ccccc2
Standard InChI InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8 ...
Download InChI
Standard InChI Key JIVZKJJQOZQXQB-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • GSK Malaria Screening
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL770

Molecule Features

CHEMBL770 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
Adrenergic receptor alpha antagonist Adrenergic receptor alpha DailyMed ISBN PubMed PubMed
Histamine H1 receptor agonist Histamine H1 receptor DailyMed ISBN PubMed PubMed
Histamine H2 receptor agonist Histamine H2 receptor DailyMed ISBN PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MyalgiaD063806HP:0003326Myalgia4ATC
ArthralgiaD018771HP:0002829arthralgia4ATC
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov TOLAZOLINE
The Cochrane Collaboration TOLAZOLINE

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 CHEMBL770. 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
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 1.000
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.994
CHEMBL222 Norepinephrine transporter Homo sapiens 0.987
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.916
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.865
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.864
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.855
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.783
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.776
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.642
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.604
CHEMBL238 Dopamine transporter Homo sapiens 0.441
CHEMBL228 Serotonin transporter Homo sapiens 0.399
CHEMBL5221 Nischarin Rattus norvegicus 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 1.000
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.987
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.978
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.975
CHEMBL222 Norepinephrine transporter Homo sapiens 0.970
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.952
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.908
CHEMBL238 Dopamine transporter Homo sapiens 0.906
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.885
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.544
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.501
CHEMBL228 Serotonin transporter Homo sapiens 0.423
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.387
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.278
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
160.2 160.1 1.23 2 24.39 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.9 1.8 -.18 1 12 0.69

Structural Alerts

There are no structural alerts for CHEMBL770

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M02 - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02A - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02AX - Other topical products for joint and muscular pain
M02AX02 - tolazoline

C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AB - Imidazoline derivatives
C04AB02 - tolazoline

ChemSpider ChemSpider:JIVZKJJQOZQXQB-UHFFFAOYSA-N
PubChem SID: 11112156
Wikipedia Tolazoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL770



ACToR 59-98-3
BindingDB 55436
ChEBI 28502
DrugBank DB00797
DrugCentral 2695
eMolecules 495451
EPA CompTox Dashboard DTXSID3023683
FDA SRS CHH9H12AQ3
Guide to Pharmacology 7310
Human Metabolome Database HMDB0014935
IBM Patent System 93A019349914240B5F000FB172EC4C79
KEGG Ligand C07147
LINCS LSM-3020
Mcule MCULE-5694308124
MolPort MolPort-002-626-489
Nikkaji J4.796A
PharmGKB PA451716
PubChem 5504
PubChem: Thomson Pharma 15146988
SureChEMBL SCHEMBL34961
ZINC ZINC000000125006

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