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 | |
|---|---|---|---|---|
| SCHEMBL29718234 | 0.69 | — | — | |
| SCHEMBL2844041 | 0.66 | — | — | |
| Water SCHEMBL3597496 | 0.65 | MEN1 (0.39) | — | |
| SCHEMBL7258505 | 0.63 | — | — | |
| Water SCHEMBL3635067 | 0.62 | — | — | |
| Water SCHEMBL28967704 | 0.62 | HPGD (0.32) | — | |
| Methoxymethane SCHEMBL6807715 | 0.62 | CA1 (0.36) | — | |
| Water SCHEMBL4106014 | 0.61 | GAA (0.40) | — | |
| SCHEMBL14181397 | 0.61 | GRIA1 (0.31) | — | |
| SCHEMBL2888595 | 0.59 | — | — |
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-20040058857-A1 | Method of treating cancer | YAO SIU-LONG (US) | 2004-03-25 | — | — | US | disclosed |