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Compound InformationSONAR Target prediction
Name:

Ivermectin

Unique Identifier:Prest516
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C48H74O14
Molecular Weight:802.521 g/mol
X log p:8.306  (online calculus)
Lipinksi Failures2
TPSA109.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:14
Rotatable Bond Count:8
Canonical Smiles:CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3
)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C43O)O2
Generic_name:Ivermectin
Chemical_iupac_name:Ivermetcin
Drug_type:Approved Drug
Pharmgkb_id:PA450133
Kegg_compound_id:C07970
Drugbank_id:APRD01058
Melting_point:155 oC
H2o_solubility:Insoluble
Logp:6.704
Cas_registry_number:70288-86-7 (71827-03-7)
Drug_category:Anthelmintics; Antinematodal Agents; Antiprotozoal Agents; ATC:P02CF01
Indication:For the treatment of intestinal (i.e., nondisseminated) strongyloidiasis due to the
nematode parasite Strongyloides stercoralis. Also for the treatment of
onchocerciasis (river blindness) due to the nematode parasite Onchocerca
volvulus
. Can be used to treat scabies caused by Sarcoptes scabiei.
Pharmacology:Ivermectin is a semisynthetic, anthelminitic agent. It is an avermectin which a
group of pentacyclic sixteen-membered lactone (i.e. a macrocyclic lactone
disaccharide) derived from the soil bacterium Streptomyces avermitilis. Avermectins
are potent anti-parasitic agents. Ivermectin is the most common avermectin. It is a
broad spectrum antiparasitic drug for oral administration. It is sometimes used to
treat human onchocerciasis (river blindness). It is the mixture of
22,23-dihydro-avermectin B1a (at least 90%) and 22,23-dihydro-avermectin B1b (less
than 10%).
Mechanism_of_action:Ivermectin binds selectively and with high affinity to glutamate-gated chloride ion
channels in invertebrate muscle and nerve cells of the microfilaria. This binding
causes an increase in the permeability of the cell membrane to chloride ions and
results in hyperpolarization of the cell, leading to paralysis and death of the
parasite. Ivermectin also is believed to act as an agonist of the neurotransmitter
gamma-aminobutyric acid (GABA), thereby disrupting GABA-mediated central nervous
system (CNS) neurosynaptic transmission. Ivermectin may also impair normal
intrauterine development of O. volvulus microfilariae and may inhibit their release
from the uteri of gravid female worms.
Organisms_affected:Parasitic nematodes and other roundworms

Found: 3 nonactive as graph: single | with analogs 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 1956.0000±0
Normalized OD Score: sc h 0.9752±0
Z-Score: -0.5601±0
p-Value: 0.57542
Z-Factor: -10.9355
Fitness Defect: 0.5527
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:2|H7
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: 752 3 4 5 6 7 8 9 10  Next >> 
2262
62262
441355
441356
443536
443537

internal high similarity DBLink | Rows returned: 0

active | Cluster 12611 | Additional Members: 6 | Rows returned: 3
SPE01503720 0.302325581395349
SPE01502260 0.1875
LOPAC 00986 0

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