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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 21 22 23 Next >> [23]
Species: 4932
Condition: tep1-2nd
Replicates: 2
Raw OD Value: r im 0.6885±0.0180312
Normalized OD Score: sc h 0.9651±0.0259314
Z-Score: -1.3300±0.999238
p-Value: 0.287354
Z-Factor: -9.20901
Fitness Defect: 1.247
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:4|B11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-07-07 YYYY-MM-DD
Plate CH Control (+):0.04290000000000001±0.00205
Plate DMSO Control (-):0.6973500000000001±0.04028
Plate Z-Factor:0.7457
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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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