| Compound Information | SONAR Target prediction | | Name: | CALCEIN | | Unique Identifier: | SPE01500763 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 596.327 g/mol | | X log p: | 12.98 (online calculus) | | Lipinksi Failures | 3 | | TPSA | 118.13 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 15 | | Rotatable Bond Count: | 14 | | Canonical Smiles: | OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(=O)c(CN(CC(O)=O)CC(O)=O)cc3=C2c2ccccc2C
(O)=O)cc1O | | Source: | synthetic | | Therapeutics: | chelating agent (Ca, Mg) |
| Species: |
4932 |
| Condition: |
AAT2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7040±0.0019799 |
| Normalized OD Score: sc h |
0.9690±0.0171099 |
| Z-Score: |
-1.6571±0.945345 |
| p-Value: |
0.171453 |
| Z-Factor: |
-2.57901 |
| Fitness Defect: |
1.7634 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 1|A2 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.30 Celcius | | Date: | 2008-04-08 YYYY-MM-DD | | Plate CH Control (+): | 0.039975±0.00102 | | Plate DMSO Control (-): | 0.7103±0.01415 | | Plate Z-Factor: | 0.9224 |
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| DBLink | Rows returned: 0 | |
| internal high similarity DBLink | Rows returned: 0 | |
| active | Cluster 15409 | Additional Members: 1 | Rows returned: 0 | |
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