Compound Information | SONAR Target prediction | Name: | Theobromine | Unique Identifier: | Prest1054 | 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 Failures | 0 | TPSA | 52.98 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 6 | Rotatable Bond Count: | 0 | Canonical Smiles: | Cn1cnc2N(C)C(=O)NC(=O)c12 |
Species: |
9606 |
Condition: |
TMPPre002 |
Replicates: |
2 |
Raw OD Value: r im |
7089.0000±0 |
Normalized OD Score: sc h |
0.9869±0 |
Z-Score: |
-0.2944±0 |
p-Value: |
0.768456 |
Z-Factor: |
-13.7558 |
Fitness Defect: |
0.2634 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Prestwick | Plate Number and Position: | 11|H5 | Drug Concentration: | 50.00 nM | OD Absorbance: | 0 nm | Robot Temperature: | 23.20 Celcius | Date: | 2006-10-10 YYYY-MM-DD | Plate CH Control (+): | 853.5±701.09504 | Plate DMSO Control (-): | 849±311.18603 | Plate Z-Factor: | -72.3031 |
| 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: 0 | |
active | Cluster 9605 | Additional Members: 8 | Rows returned: 0 | |
|