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 SCHEMBL7638098 | 0.91 | — | — | |
| Water SCHEMBL27898529 | 0.89 | — | — | |
| Water SCHEMBL7641655 | 0.80 | — | — | |
| Water SCHEMBL6157801 | 0.80 | — | — | |
| SCHEMBL28413962 | 0.78 | — | — | |
| SCHEMBL258403 | 0.78 | — | — | |
| Water SCHEMBL27827343 | 0.78 | — | — | |
| Water SCHEMBL9233609 | 0.78 | — | — | |
| Water SCHEMBL7635301 | 0.73 | — | — | |
| SCHEMBL25253188 | 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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20020183564-A1 | PROCESS FOR PRODUCING AN ALICYCLIC UNSATURATED ALCOHOL | DAICEL CHEMICAL INDUSTRIES, LTD. (JP) | 2002-12-05 | — | — | US | disclosed |
| US-6482995-B1 | Process for producing an alicyclic unsaturated alcohol | DAICEL CHEMICAL INDUSTRIES, LTD (JP) | 2002-11-19 | — | — | US | disclosed |