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 | |
|---|---|---|---|---|
| SCHEMBL11752872 | 0.65 | — | — | |
| SCHEMBL3319776 | 0.57 | — | — | |
| SCHEMBL10463581 | 0.57 | — | — | |
| SCHEMBL4691188 | 0.57 | — | — | |
| SCHEMBL5453261 | 0.56 | — | — | |
| SCHEMBL17246777 | 0.55 | — | — | |
| SCHEMBL9701132 | 0.55 | — | — | |
| SCHEMBL11130064 | 0.53 | — | — | |
| SCHEMBL16684912 | 0.53 | — | — | |
| SCHEMBL216034 | 0.53 | — | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0511381-A1 | SQUARYLIUM AND CROCONYLIUM DYES. | POLAROID CORP (US) | 1992-11-04 | — | — | EP | claimed |
| WO-1992009661-A1 | SQUARYLIUM AND CROCONYLIUM DYES | POLAROID CORPORATION (US) | 1992-06-11 | — | — | WO | claimed |