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Compound InformationSONAR Target prediction
Name:

Haloperidol

Unique Identifier:Prest250
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21ClFH23NO2
Molecular Weight:352.681 g/mol
X log p:16.232  (online calculus)
Lipinksi Failures1
TPSA20.31
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:6
Canonical Smiles:OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Generic_name:Haloperidol
Chemical_iupac_name:4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one
Drug_type:Approved Drug
Pharmgkb_id:PA449841
Kegg_compound_id:C01814
Drugbank_id:APRD00538
Melting_point:151.5 oC
H2o_solubility:14 mg/L
Logp:4.362
Isoelectric_point:8.66
Cas_registry_number:52-86-8
Drug_category:Antidyskinetics; Antipsychotics; Antiemetics; Butyrophenones; Dopamine Antagonists;
ATC:N05AD01
Indication:For the treatment of schizophrenic patients who require prolonged parenteral
antipsychotic therapy also used in Tourette-s syndrome and Severe hyperactivity.
Pharmacology:Haloperidol is a psychotropic agent indicated for the treatment of schizophrenia. It
also exerts sedative and antiemetic activity. Haloperidol has actions at all levels
of the central nervous system-primarily at subcortical levels-as well as on multiple
organ systems. Haloperidol has strong antiadrenergic and weaker peripheral
anticholinergic activity; ganglionic blocking action is relatively slight. It also
possesses slight antihistaminic and antiserotonin activity.
Mechanism_of_action:The precise mechanism whereby the therapeutic effects of haloperidol are produced is
not known. Its effect on the central nervous system is thought to be associated with
the competitive blockade of postsynaptic dopamine D2 receptors in the mesolimbic
dopaminergic system and an increased turnover rate of brain dopamine.
Organisms_affected:Humans and other mammals

Found: 3 nonactive as graph: single | with analogs << Back 1 2 3 Next >> 
Species: 9606
Condition: TMPPre002
Replicates: 2
Raw OD Value: r im 9661.0000±0
Normalized OD Score: sc h 0.9558±0
Z-Score: -0.9962±0
p-Value: 0.319174
Z-Factor: -15.6879
Fitness Defect: 1.142
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:2|D6
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.40 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):979±955.64442
Plate DMSO Control (-):1983.5±536.09994
Plate Z-Factor:-4.7841
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DBLink | Rows returned: 3
3559 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one
450206 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)butan-1-one
6956324 4-[4-(4-chlorophenyl)-4-hydroxy-2,3,5,6-tetrahydropyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

internal high similarity DBLink | Rows returned: 0

active | Cluster 16161 | Additional Members: 10 | Rows returned: 5
SPE01505691 0.512820512820513
SPE02300241 0.493506493506494
LOPAC 00317 0.279411764705882
LOPAC 00287 0
SPE01500325 0

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