Home | Screening data | Screen comparisons | Search for compounds | Structure search

Compound InformationSONAR Target prediction
Name:

Theobromine

Unique Identifier:LOPAC 00005
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C7H8N4O2
Molecular Weight:172.101 g/mol
X log p:1.673  (online calculus)
Lipinksi Failures0
TPSA52.98
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:0
Canonical Smiles:Cn1cnc2N(C)C(=O)NC(=O)c12
Class:Adenosine
Action:Antagonist
Selectivity:A1 > A2

Found: 24 nonactive as graph: single | with analogs 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: BY4741
Replicates: 8
Raw OD Value: r im 0.7450±0.0259749
Normalized OD Score: sc h 1.0042±0.0139294
Z-Score: 0.1935±0.361717
p-Value: 0.797478
Z-Factor: -5.87866
Fitness Defect: 0.2263
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:15|G8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.80 Celcius
Date:2005-04-07 YYYY-MM-DD
Plate CH Control (+):0.04751874999999998±0.00095
Plate DMSO Control (-):0.7299000000000002±0.02601
Plate Z-Factor:0.8738
png
ps
pdf

DBLink | Rows returned: 4
5429 3,7-dimethylpurine-2,6-dione
24700 sodium 3,7-dimethylpurine-2,6-dione
205018 3,7-dimethylpurine-2,6-dione hydroiodide
3031945 lithium 3,7-dimethylpurine-2,6-dione

internal high similarity DBLink | Rows returned: 5
LOPAC 00004 0.9539
SPE02300170 0.9658
LOPAC 00008 0.9868
SPE01500155 0.9932
SPE01500649 1.0000

active | Cluster 9605 | Additional Members: 8 | Rows returned: 0
Service provided by the Mike Tyers Laboratory