Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Lithium Ion. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
⚠ 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 | |
|---|---|---|---|---|
| Lithium Ion SCHEMBL8749265 | 0.78 | FBP1 (0.38) | — | |
| Lithium Ion SCHEMBL9534043 | 0.69 | — | — | |
| Cyclohexane SCHEMBL28068226 | 0.59 | SLC6A3 (0.38) | — | |
| Cyclopentane SCHEMBL27522262 | 0.59 | SLC6A3 (0.38) | — | |
| SCHEMBL17873 | 0.59 | — | — | |
| SCHEMBL23039 | 0.59 | — | — | |
| Bromide SCHEMBL7869699 | 0.59 | L3MBTL1 (0.52) | — | |
| SCHEMBL9413954 | 0.59 | — | — | |
| Trimethylammonium SCHEMBL27924696 | 0.58 | FBP1 (0.35) | — | |
| Ethane SCHEMBL23798741 | 0.57 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0459381-A2 | Process for the preparation of 10-(2-propynyl)ester-4-ene-3,17-dione | MERRELL PHARMACEUTICALS INC. (US) | 1991-12-04 | — | — | EP | claimed |
| EP-0459381-B1 | Process for the preparation of 10-(2-propynyl)ester-4-ene-3,17-dione | MERRELL PHARMA INC (US) | 1997-03-19 | — | — | EP | disclosed |
| US-5516922-A | Process for the preparation of 10(2-propynyl)estr-4-ene-3,17-dione | MERRELL PHARMACEUTICALS INC. (US) | 1996-05-14 | — | — | US | disclosed |
| EP-0459381-A2 | Process for the preparation of 10-(2-propynyl)ester-4-ene-3,17-dione | MERRELL PHARMACEUTICALS INC. (US) | 1991-12-04 | — | — | EP | disclosed |