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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106647
CHEMBL2106647
Compound Name AMITEROL
ChEMBL Synonyms AMITEROL
Max Phase 0
Trade Names
Molecular Formula C12H20N2O

Additional synonyms for CHEMBL2106647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)NCC(O)c1ccc(N)cc1
Standard InChI InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h ...
Download InChI
Standard InChI Key UWYLQWLJGMLJQF-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106647

Molecule Features

CHEMBL2106647 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

ClinicalTrials.gov AMITEROL
The Cochrane Collaboration AMITEROL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106647. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL2581 Cathepsin D Homo sapiens 0.979
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.950
CHEMBL2323 Cathepsin B Bos taurus 0.842
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.797
CHEMBL3991 Coagulation factor VII Homo sapiens 0.759
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.753
CHEMBL3190 Glutamate receptor ionotropic, AMPA 4 Homo sapiens 0.245



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.998
CHEMBL2581 Cathepsin D Homo sapiens 0.997
CHEMBL3991 Coagulation factor VII Homo sapiens 0.908
CHEMBL2323 Cathepsin B Bos taurus 0.767
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.718
CHEMBL3190 Glutamate receptor ionotropic, AMPA 4 Homo sapiens 0.589
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.453
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.452
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.382
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.302

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.3 208.1576 1.69 5 58.28 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.36 .89 -1.2 1 15 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL2106647. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UWYLQWLJGMLJQF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106647



ACToR 54063-25-1
IBM Patent System C52DBF6EA3880DC4080CAFDEC65F2948
Nikkaji J12.670E
PubChem 40983
PubChem: Thomson Pharma 15340830
SureChEMBL SCHEMBL249759

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