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Compound InformationSONAR Target prediction
Name:

ISOPROTERENOL HYDROCHLORIDE

Unique Identifier:SPE01500357
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:229.575 g/mol
X log p:6.284  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:Cl.CC(C)NCC(O)c1ccc(O)c(O)c1
Source:synthetic
Therapeutics:bronchodilator
Generic_name:Isoproterenol
Chemical_iupac_name:4-[1-hydroxy-2-(1-methylethylamino)ethyl]benzene-1,2-diol
Drug_type:Approved Drug
Pharmgkb_id:PA450121
Kegg_compound_id:C07056
Drugbank_id:APRD00182
Melting_point:170.5 oC
Logp:1.172
Cas_registry_number:7683-59-2
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C7683592&Index=0&Type=Mass&Large=on
Drug_category:Cardiotonic Agents; Bronchodilator Agents; Sympathomimetic; ATC:R03AC
Indication:For the treatment of mild or transient episodes of heart block that do not require
electric shock or pacemaker therapy also used in management of asthma and chronic
bronchitis
Pharmacology:Isoproterenol is a relatively selective beta2-adrenergic bronchodilator.
Isoproterenol is indicated for the relief of bronchospasm associated with chronic
obstructive pulmonary disease. The pharmacologic effects of beta adrenergic agonist
drugs, including Isoproterenol, are at least in part attributable to stimulation
through beta adrenergic receptors of intracellular adenyl cyclase, the enzyme which
catalyzes the conversion of adenosine triphosphate (ATP) to cyclic- 3-,5-- adenosine
monophosphate (c-AMP). Increased c-AMP levels are associated with relaxation of
bronchial smooth muscle and inhibition of release of mediators of immediate
hypersensitivity from cells, especially from mast cells.
Mechanism_of_action:The pharmacologic effects of Isoproterenol are at least in part attributable to
stimulation through beta-adrenergic receptors of intracellular adenyl cyclase, the
enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic AMP.
Increased cyclic AMP levels are associated with relaxation of bronchial smooth
muscle and inhibition of release of mediators of immediate hypersensitivity from
cells, especially from mast cells.
Organisms_affected:Humans and other mammals

Found: 205 nonactive as graph: single | with analogs [1] << Back 201 202 203 204 205
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.4868±0.00735391
Normalized OD Score: sc h 0.9826±0.0646473
Z-Score: 0.0634±0.644952
p-Value: 0.649012
Z-Factor: -70.3431
Fitness Defect: 0.4323
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:18|F5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.70 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.040999999999999995±0.00056
Plate DMSO Control (-):0.486±0.02470
Plate Z-Factor:0.8167
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DBLink | Rows returned: 112 Next >> 
3779 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
5807 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol hydrochloride
5808 4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
13701 [2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-propan-2-yl-azanium chloride
25104 4-[1-hydroxy-2-(tert-butylamino)ethyl]benzene-1,2-diol
443372 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

internal high similarity DBLink | Rows returned: 5
JFD 01582 0.9016
SPE01500390 0.9016
LOPAC 00895 0.9167
LOPAC 00121 1.0000
LOPAC 00984 1.0000

active | Cluster 1040 | Additional Members: 10 | Rows returned: 1
LOPAC 00113 0

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