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 SCHEMBL2813134 | 0.82 | — | — | |
| Water SCHEMBL8050234 | 0.82 | — | — | |
| Water SCHEMBL11326285 | 0.82 | — | — | |
| Water SCHEMBL3923379 | 0.82 | — | — | |
| Water SCHEMBL973253 | 0.82 | — | — | |
| Water SCHEMBL1539 | 0.82 | — | — | |
| Water SCHEMBL28370748 | 0.82 | — | — | |
| Water SCHEMBL6737814 | 0.67 | — | — | |
| Water SCHEMBL9347096 | 0.67 | — | — | |
| Water SCHEMBL1593655 | 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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104203200-A | Esterified oligomeric polyols for antiperspirant and deodorant applications | BASF SE | 2014-12-10 | — | — | CN | disclosed |
| WO-2008098335-A2 | REACTION OF ACTIVATED ALUMINIUM WITH HYDROCHLORIC ACID TO OBTAIN SPECIFIC ANTIPERSPIRANT COSMETIC INGREDIENTS | BERTI PAULO ANDRE (BR) | 2008-08-21 | — | — | WO | disclosed |
| CN-1443062-A | Deodorant and/or antiperspirant compositions | UNILEVER NV (NL) | 2003-09-17 | — | — | CN | disclosed |