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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8706
CHEMBL8706
Compound Name CLORGILINE
ChEMBL Synonyms M&B 9302 | clorgyline | Clorgyline Hydrochloride | Clorgiline
Max Phase 0
Trade Names
Molecular Formula C13H15Cl2NO

Additional synonyms for CHEMBL8706 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Standard InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12 ...
Download InChI
Standard InChI Key BTFHLQRNAMSNLC-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL8706

Molecule Features

CHEMBL8706 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CLORGILINE
The Cochrane Collaboration CLORGILINE

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 CHEMBL8706. 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
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL1951 Monoamine oxidase A Homo sapiens 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 0.999
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.998
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.994
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.801
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.761
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.745
CHEMBL228 Serotonin transporter Homo sapiens 0.375
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.234



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.999
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.999
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.999
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.995
CHEMBL1800 Corticotropin releasing factor receptor 1 Homo sapiens 0.724
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.673
CHEMBL4441 C-X-C chemokine receptor type 3 Homo sapiens 0.608
CHEMBL5763 Cholinesterase Equus caballus 0.570
CHEMBL1824 Receptor protein-tyrosine kinase erbB-2 Homo sapiens 0.432
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.388
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.279
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.255
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
272.2 271.0531 3.33 6 12.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.98 3.65 3.51 1 17 0.58

Structural Alerts

There are 4 structural alerts for CHEMBL8706. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTFHLQRNAMSNLC-UHFFFAOYSA-N
PubChem SID: 11111452 SID: 11111453 SID: 90341614
Wikipedia Clorgiline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8706



ACToR 17780-72-2
BindingDB 15581
Brenda 1200 83447 82781 19775 174641
ChEBI 3763
DrugBank DB04017
EPA CompTox Dashboard DTXSID3048445
FDA SRS LYJ16FZU9Q
Guide to Pharmacology 6636
IBM Patent System C36CA4D78522C27E671AE313D77AB4BE
KEGG Ligand C11685
LINCS LSM-5808
Nikkaji J10.191E
PDBe MLG
PubChem 4380
PubChem: Thomson Pharma 15197430
SureChEMBL SCHEMBL61914
ZINC ZINC000022200090

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