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 | |
|---|---|---|---|---|
| SCHEMBL4780957 | 0.65 | — | — | |
| Water SCHEMBL2820891 | 0.63 | — | — | |
| SCHEMBL31243778 | 0.63 | — | — | |
| Methane SCHEMBL11671627 | 0.63 | — | — | |
| SCHEMBL7112429 | 0.61 | — | — | |
| SCHEMBL31402248 | 0.61 | — | — | |
| SCHEMBL4946257 | 0.59 | — | — | |
| SCHEMBL149018 | 0.59 | — | — | |
| Water SCHEMBL10824594 | 0.57 | — | — | |
| SCHEMBL3361315 | 0.57 | CTSA (0.33) | — |
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-0637309-A1 | METAL COATINGS | BIOCOMPATIBLES LIMITED (GB) | 1995-02-08 | — | — | EP | disclosed |
| WO-1993022320-A1 | METAL COATINGS | BIOCOMPATIBLES LIMITED (GB) | 1993-11-11 | — | — | WO | disclosed |