Known targets — ChEMBL curated mechanism
GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQ
The experimentally established mechanism targets of Water. 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 | |
|---|---|---|---|---|
| Water SCHEMBL94689 | 0.82 | — | — | |
| Water SCHEMBL29152719 | 0.82 | — | — | |
| Water SCHEMBL1323260 | 0.82 | — | — | |
| Water SCHEMBL2721099 | 0.82 | — | — | |
| Methane SCHEMBL23273758 | 0.67 | — | — | |
| Water SCHEMBL15200576 | 0.67 | — | — | |
| Water SCHEMBL5957048 | 0.67 | — | — | |
| Water SCHEMBL717711 | 0.67 | — | — | |
| SCHEMBL4349989 | 0.67 | — | — | |
| Water SCHEMBL11279369 | 0.67 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| JP-10097857-A | — | — | None | — | — | JP | disclosed |
| JP-H1097857-A | LITHIUM-CONTAINING ALUMINUM-NICKEL OXIDE AND ITS MANUFACTURE | TANAKA KAGAKU KENKYUSHO:KK | 1998-04-14 | — | — | JP | disclosed |
| US-4642408-A | Method for the removal of nickel, aluminum and chlorine from olefin oligomers | INSTITUT FRANCAIS DU PETROLE (FR) | 1987-02-10 | — | — | US | disclosed |