⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL8964958 | 1.00 | — | — | |
| SCHEMBL366933 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL28311220 | 0.97 | TSHR (0.33) | — | |
| SCHEMBL197040 | 0.83 | — | — | |
| SCHEMBL18215044 | 0.83 | — | — | |
| SCHEMBL7699865 | 0.81 | — | — | |
| SCHEMBL686346 | 0.81 | — | — | |
| SCHEMBL5353586 | 0.79 | GPR84 (0.45) | — | |
| SCHEMBL8845886 | 0.79 | GPR84 (0.45) | — | |
| SCHEMBL5353579 | 0.79 | GPR84 (0.45) | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-7358382-B2 | Protected 3,5-dihydroxy-2,2-dimethyl-valeronitriles for the synthesis of epothilones and epothilone derivatives and process for the production | BAYER SCHERING PHARMA AG (DE) | 2008-04-15 | — | — | US | disclosed |
| US-20050267306-A1 | Protected 3,5-dihydroxy-2,2-dimethyl-valeronitriles for the synthesis of epothilones and epothilone derivatives and process for the production | BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) | 2005-12-01 | — | — | US | disclosed |
| US-20030149281-A1 | Protected 3,-5-dihydroxy-2,2-dimethyl-valeronitriles for the synthesis of epothilones and epothilone derivatives and process for the production | SCHERING AG (DE) | 2003-08-07 | — | — | US | disclosed |