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 | |
|---|---|---|---|---|
| SCHEMBL798394 | 0.71 | — | — | |
| SCHEMBL8840579 | 0.71 | — | — | |
| Water SCHEMBL27876469 | 0.71 | — | — | |
| Water SCHEMBL8463178 | 0.50 | — | — | |
| Potassium Ion SCHEMBL25364189 | 0.50 | — | — | |
| Water SCHEMBL23162360 | 0.50 | — | — | |
| Water SCHEMBL84068 | 0.50 | — | — | |
| Water SCHEMBL21058326 | 0.50 | — | — | |
| Water SCHEMBL21058324 | 0.50 | — | — | |
| Lithium Ion SCHEMBL8675018 | 0.50 | CYP3A4 (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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20200317644-A1 | PYRAZOLE COMPOUND AND PHARMACEUTICAL USE THEREOF | JAPAN TOBACCO INC (JP) | 2020-10-08 | — | — | US | disclosed |