| Compound Information | SONAR Target prediction | | Name: | BETAMETHASONE VALERATE | | Unique Identifier: | SPE01500145 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 439.284 g/mol | | X log p: | 4.049 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 60.44 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 6 | | Rotatable Bond Count: | 7 | | Canonical Smiles: | CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C)C(=O)CO | | Source: | semisynthetic | | Therapeutics: | glucocorticoid |
| Species: |
4932 |
| Condition: |
AAT2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7116±0.00799031 |
| Normalized OD Score: sc h |
0.9769±0.00428967 |
| Z-Score: |
-1.2282±0.255083 |
| p-Value: |
0.226828 |
| Z-Factor: |
-1.87442 |
| Fitness Defect: |
1.4836 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 3|G3 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.50 Celcius | | Date: | 2008-04-08 YYYY-MM-DD | | Plate CH Control (+): | 0.039724999999999996±0.00061 | | Plate DMSO Control (-): | 0.71515±0.01123 | | Plate Z-Factor: | 0.9461 |
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ps
pdf |
| 16533 |
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate |
| 63045 |
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
| 63047 |
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate |
| 93007 |
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
| 171259 |
[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11
,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate |
| 578771 |
[9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclope
nta[a]phenanthren-17-yl] pentanoate |
| internal high similarity DBLink | Rows returned: 3 | |
| active | Cluster 9739 | Additional Members: 15 | Rows returned: 1 | |
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