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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110849
CHEMBL2110849
Compound Name DIISOPROMINE
ChEMBL Synonyms DISOPROMINE HYDROCHLORIDE | DIISOPROMINE HYDROCHLORIDE | DIISOPROMINE
Max Phase 0
Trade Names
Molecular Formula C21H29N

Additional synonyms for CHEMBL2110849 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N(CCC(c1ccccc1)c2ccccc2)C(C)C
Standard InChI InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-1 ...
Download InChI
Standard InChI Key YBJKOPHEJOMRMN-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2110849

Molecule Features

CHEMBL2110849 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 DIISOPROMINE
The Cochrane Collaboration DIISOPROMINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2110849. 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
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.995
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.618
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.612
CHEMBL6184 Transporter Rattus norvegicus 0.528
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.359
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.350
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.996
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.666
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.561
CHEMBL6184 Transporter Rattus norvegicus 0.499
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.430
CHEMBL285 Acyl coenzyme A:cholesterol acyltransferase 1 Rattus norvegicus 0.413
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.248
CHEMBL231 Histamine H1 receptor Homo sapiens 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
295.5 295.23 5.33 7 3.24 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.66 5.34 2.47 2 22 0.67

Structural Alerts

There are no structural alerts for CHEMBL2110849

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AX - Other drugs for functional gastrointestinal disorders
A03AX02 - diisopromine

ChemSpider ChemSpider:YBJKOPHEJOMRMN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110849



ACToR 5966-41-6
ChEBI 135245
DrugCentral 892
eMolecules 31592520
EPA CompTox Dashboard DTXSID60208343
FDA SRS 2825S6AW9U
IBM Patent System DC985A731CB584E700019C9DA3A3CF81
Nikkaji J8.318F
PubChem 22262
PubChem: Thomson Pharma 15345475
SureChEMBL SCHEMBL25648
ZINC ZINC000001481784

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