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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106134
CHEMBL2106134
Compound Name DALBRAMINOL
ChEMBL Synonyms DALBRAMINOL
Max Phase 0
Trade Names
Molecular Formula C17H26N4O2

Additional synonyms for CHEMBL2106134 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nn(C)c(C)c1NCCNCC(O)COc2ccccc2
Standard InChI InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-1 ...
Download InChI
Standard InChI Key CRKZWPJRHFAGCJ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2106134

Molecule Features

CHEMBL2106134 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106134. 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
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.995



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.996
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.881
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.851
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.282

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.4 318.2056 1.44 9 71.34 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.4 - -.37 -4.5 2 23 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL2106134. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CRKZWPJRHFAGCJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106134



ACToR 81528-80-5
IBM Patent System 7C1BA4C3CD271DFFE08123B5E7884B35
PubChem 205958
SureChEMBL SCHEMBL1255297

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