⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1165190 | 0.82 | CTSK (0.32) | — | |
| SCHEMBL1165382 | 0.81 | CTSK (0.34) | — | |
| SCHEMBL11809064 | 0.78 | CYP3A4 (0.36) | — | |
| SCHEMBL17710673 | 0.77 | MEN1 (0.32) | — | |
| SCHEMBL17580521 | 0.76 | CYP3A4 (0.38) | — | |
| SCHEMBL13019250 | 0.74 | RIPK1 (0.31) | — | |
| SCHEMBL24324954 | 0.71 | — | — | |
| SCHEMBL19074818 | 0.66 | TDP1 (0.31) | — | |
| SCHEMBL27959574 | 0.66 | ALDH1A1 (0.34) | — | |
| SCHEMBL19812435 | 0.66 | MEN1 (0.32) | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2011022536-A1 | NOVEL HYDRO-ALKOXYL CITRONELLAL COMPOUNDS-SYNTHETIC ROUTES, COMPOSITIONS AND USES THEREOF | SAMI LABS LIMITED (IN) | 2011-02-24 | — | — | WO | claimed |
| US-7842842-B1 | Hydro-alkoxyl citronellal compounds—synthetic routes, compositions and uses thereof | SAMI LABS LTD. (IN) | 2010-11-30 | — | — | US | claimed |
| WO-2011022536-A1 | NOVEL HYDRO-ALKOXYL CITRONELLAL COMPOUNDS-SYNTHETIC ROUTES, COMPOSITIONS AND USES THEREOF | SAMI LABS LIMITED (IN) | 2011-02-24 | — | — | WO | disclosed |
| WO-2011022536-A1 | NOVEL HYDRO-ALKOXYL CITRONELLAL COMPOUNDS-SYNTHETIC ROUTES, COMPOSITIONS AND USES THEREOF | SAMI LABS LIMITED (IN) | 2011-02-24 | — | — | WO | disclosed |
| US-7842842-B1 | Hydro-alkoxyl citronellal compounds—synthetic routes, compositions and uses thereof | SAMI LABS LTD. (IN) | 2010-11-30 | — | — | US | disclosed |
| US-7842842-B1 | Hydro-alkoxyl citronellal compounds—synthetic routes, compositions and uses thereof | SAMI LABS LTD. (IN) | 2010-11-30 | — | — | US | disclosed |
| US-7842842-B1 | Hydro-alkoxyl citronellal compounds—synthetic routes, compositions and uses thereof | SAMI LABS LTD. (IN) | 2010-11-30 | — | — | US | disclosed |