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 SCHEMBL18529884 | 1.00 | — | — | |
| SCHEMBL30882005 | 0.82 | — | — | |
| Water SCHEMBL3324524 | 0.82 | — | — | |
| SCHEMBL480 | 0.82 | — | — | |
| SCHEMBL20162286 | 0.82 | — | — | |
| Water SCHEMBL23002030 | 0.67 | — | — | |
| Charcoal, Activated SCHEMBL875725 | 0.67 | — | — | |
| Water SCHEMBL2980748 | 0.67 | — | — | |
| SCHEMBL11759837 | 0.67 | — | — | |
| Water SCHEMBL1449717 | 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-6782892-B2 | Manganese oxide mixtures in nanoparticle form to lower the amount of carbon monoxide and/or nitric oxide in the mainstream smoke of a cigarette | PHILIP MORRIS USA INC. | 2004-08-31 | — | — | US | disclosed |
| US-20040040566-A1 | Manganese oxide mixtures in nanoparticle form to lower the amount of carbon monoxide and/or nitric oxide in the mainstream smoke of a cigarette | PHILIP MORRIS USA INC. | 2004-03-04 | — | — | US | disclosed |