⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5739299 | 0.83 | CES1 (0.39) | — | |
| SCHEMBL11663108 | 0.76 | — | — | |
| SCHEMBL3645353 | 0.75 | — | — | |
| SCHEMBL22234947 | 0.73 | — | — | |
| SCHEMBL4085921 | 0.73 | LDHA (0.38) | — | |
| SCHEMBL16823418 | 0.73 | — | — | |
| SCHEMBL1013617 | 0.73 | MCL1 (0.41) | — | |
| SCHEMBL13680145 | 0.71 | MGAM (0.33) | — | |
| SCHEMBL903352 | 0.71 | — | — | |
| SCHEMBL13680122 | 0.69 | GAA (0.52) | — |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1412323-B1 | PROTECTED 3,5-DIHYDROXY-2,2-DIMETHYL-VALERONITRILES FOR THE SYNTHESIS OF EPOTHILONES AND DERIVATIVES AND METHOD FOR THE PRODUCTION AND USE THEREOF | BAYER SCHERING PHARMA AG (DE) | 2009-09-30 | — | — | EP | disclosed |
| EP-1412323-B1 | PROTECTED 3,5-DIHYDROXY-2,2-DIMETHYL-VALERONITRILES FOR THE SYNTHESIS OF EPOTHILONES AND DERIVATIVES AND METHOD FOR THE PRODUCTION AND USE THEREOF | BAYER SCHERING PHARMA AG (DE) | 2009-09-30 | — | — | EP | disclosed |
| 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-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-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-7034165-B2 | Protected 3,-5-dihydroxy-2,2-dimethyl-valeronitriles for the synthesis of epothilones and epothilone derivatives and process for the production | SCHERING AG (DE) | 2006-04-25 | — | — | 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 |
| EP-1412323-A1 | PROTECTED 3,5-DIHYDROXY-2,2-DIMETHYL-VALERONITRILES FOR THE SYNTHESIS OF EPOTHILONES AND DERIVATIVES AND METHOD FOR THE PRODUCTION AND USE THEREOF | Schering Aktiengesellschaft (DE) | 2004-04-28 | — | — | EP | 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 |
| WO-2003014068-A1 | PROTECTED 3.5-DIHYDROXY-2.2-DIMETHYL-VALERONITRILES FOR THE SYNTHESIS OF EPOTHILONES AND DERIVATIVES AND METHOD FOR THE PRODUCTION AND USE THEREOF | SCHERING AKTIENGESELLSCHAFT (DE) | 2003-02-20 | — | — | WO | disclosed |