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Compound InformationSONAR Target prediction
Name:

Clemastine fumarate

Unique Identifier:LOPAC 00805
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C25ClH30NO5
Molecular Weight:429.724 g/mol
X log p:18.96  (online calculus)
Lipinksi Failures1
TPSA12.47
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:6
Canonical Smiles:CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.OC(=O)C=CC(O)=O
Class:Histamine
Action:Antagonist
Selectivity:HRH1

Found: 23 nonactive | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [23]
Species: 4932
Condition: CIN2
Replicates: 2
Raw OD Value: r im 0.8380±0.00275772
Normalized OD Score: sc h 0.9962±0.0128593
Z-Score: -0.2408±0.950619
p-Value: 0.513718
Z-Factor: -8.99963
Fitness Defect: 0.6661
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:4|B11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.90 Celcius
Date:2005-12-07 YYYY-MM-DD
Plate CH Control (+):0.039025000000000004±0.00114
Plate DMSO Control (-):0.8283499999999999±0.01004
Plate Z-Factor:0.9451
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DBLink | Rows returned: 3
26986 but-2-enedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine
5281069 but-2-enedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine
6426695 (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-2,3,4,5-tetrahydropyrrole;
(E)-4-hydroxy-4-oxo-but-2-enoate

internal high similarity DBLink | Rows returned: 1
SPE01500191 1.0000

active | Cluster 7676 | Additional Members: 4 | Rows returned: 2
SPE01500191 0
LAT002E10 0

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