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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106314
CHEMBL2106314
Compound Name DIISOPROMINE HYDROCHLORIDE
ChEMBL Synonyms DISOPROMINE HYDROCHLORIDE | DIISOPROMINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C21H30ClN

Additional synonyms for CHEMBL2106314 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106314

Molecule Features

CHEMBL2106314 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:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106314. 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 CHEMBL2106314

Compound Cross References

ChemSpider ChemSpider:ZYMHFUWAJIWDKD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106314



ACToR 24358-65-4
FDA SRS 9E8EN393AL
MolPort MolPort-009-194-168
PubChem 71910 71436324
SureChEMBL SCHEMBL11582569

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