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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL519364
CHEMBL519364
Compound Name DIMEFLINE
ChEMBL Synonyms DW-62 | REMEFLIN | REC 7/0267 | NSC-114650 | DIMEFLINE | DIMEFLINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C20H21NO3

Additional synonyms for CHEMBL519364 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=O)C(=C(Oc2c1CN(C)C)c3ccccc3)C
Standard InChI InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3 ...
Download InChI
Standard InChI Key ZXFQRFXLFWWKLX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL519364

Molecule Features

CHEMBL519364 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 DIMEFLINE
The Cochrane Collaboration DIMEFLINE

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 CHEMBL519364. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.915
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.787
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.765
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 0.688
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.679
CHEMBL220 Acetylcholinesterase Homo sapiens 0.658
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.502
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.466



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.999
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.996
CHEMBL3411 Prenyl protein specific protease Homo sapiens 0.961
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.940
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.808
CHEMBL220 Acetylcholinesterase Homo sapiens 0.769
CHEMBL2002 Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens 0.578
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.359
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.277
CHEMBL2366 Trypsin Sus scrofa 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.1521 3.64 4 38.76 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.19 3.73 2.87 2 24 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL519364. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB08 - dimefline

ChemSpider ChemSpider:ZXFQRFXLFWWKLX-UHFFFAOYSA-N
PubChem SID: 442471 SID: 50125807

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL519364



ACToR 1165-48-6
ChEBI 135374
DrugCentral 899
EPA CompTox Dashboard DTXSID0048268
FDA SRS 9WII5M0DU3
IBM Patent System E5698B531FF2A753DE41C0BC115B2FF8
Nikkaji J7.294J
PubChem 3078
PubChem: Thomson Pharma 15396570
SureChEMBL SCHEMBL668130
ZINC ZINC000000000223

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