⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL21065793 | 0.80 | CYP1A2 (0.33) | — | |
| SCHEMBL19853437 | 0.74 | MEN1 (0.36) | — | |
| SCHEMBL21048073 | 0.73 | ALDH1A1 (0.33) | — | |
| SCHEMBL21065740 | 0.70 | — | — | |
| SCHEMBL17821216 | 0.70 | CYP1A2 (0.32) | — | |
| SCHEMBL23092062 | 0.69 | F10 (0.34) | — | |
| SCHEMBL15820642 | 0.67 | — | — | |
| SCHEMBL21066096 | 0.65 | UGT2B7 (0.36) | — | |
| SCHEMBL11447525 | 0.65 | — | — | |
| SCHEMBL9266771 | 0.64 | NR1H2 (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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20190169108-A1 | 1-HYDROXYMETHYL-1,2,2,6-TETRAMETHYL-CYCLOHEXANE AND DERIVATIVES THEREOF AND THEIR USE AS AROMA CHEMICALS | BASF CHEMICALS INDIA PVT. LTD. (IN) | 2019-06-06 | — | — | US | disclosed |