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 SCHEMBL3568034 | 1.00 | — | — | |
| Water SCHEMBL28099857 | 0.82 | — | — | |
| SCHEMBL81727 | 0.82 | — | — | |
| Water SCHEMBL19761 | 0.82 | — | — | |
| Water SCHEMBL1252895 | 0.82 | — | — | |
| Water SCHEMBL23929194 | 0.67 | — | — | |
| Water SCHEMBL612955 | 0.67 | — | — | |
| Charcoal, Activated SCHEMBL3020901 | 0.67 | — | — | |
| Water SCHEMBL11233286 | 0.67 | — | — | |
| Water SCHEMBL22747717 | 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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-119118959-A | Preparation method of 4- [4- (aminomethyl) phenyl ] piperazine-1-carboxylic acid tert-butyl ester | 镇江市高等专科学校 | 2024-12-13 | — | — | CN | claimed |
| EP-3191464-B1 | SYNTHESIS OF ISOFLAVANES AND INTERMEDIATES THEREOF | SYSTEM BIOLOGIE AG (CH) | 2019-11-06 | — | — | EP | disclosed |
| US-7696363-B2 | Preparation of flavonoid compounds | YASOO HEALTH INC. (US) | 2010-04-13 | — | — | US | disclosed |
| US-20070149788-A1 | Preparation of Flavonoid Compounds | YASOO HEALTH, INC. | 2007-06-28 | — | — | US | disclosed |