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Compound InformationSONAR Target prediction
Name:

Methysergide maleate

Unique Identifier:LOPAC 00550
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C25H31N3O6
Molecular Weight:441.308 g/mol
X log p:9.677  (online calculus)
Lipinksi Failures1
TPSA23.55
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O
Class:Serotonin
Action:Antagonist

Found: 24 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 Next >> [24]
Species: 4932
Condition: WHI3
Replicates: 2
Raw OD Value: r im 0.7609±0.110379
Normalized OD Score: sc h 1.0238±0.0457015
Z-Score: 0.6926±1.53916
p-Value: 0.38359
Z-Factor: -8.03943
Fitness Defect: 0.9582
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:11|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-04-20 YYYY-MM-DD
Plate CH Control (+):0.044550000000000006±0.00128
Plate DMSO Control (-):0.68615±0.03274
Plate Z-Factor:0.8591
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DBLink | Rows returned: 3
108224
5281073
6915830

internal high similarity DBLink | Rows returned: 2
LOPAC 01038 0.9069
SPE01500404 0.9146

active | Cluster 4543 | Additional Members: 12 | Rows returned: 1
Prest308 0.343283582089552

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