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 | |
|---|---|---|---|---|
| SCHEMBL5828500 | 0.94 | — | — | |
| Water SCHEMBL7917398 | 0.88 | MEN1 (0.67) | — | |
| Water SCHEMBL9447322 | 0.88 | MEN1 (0.67) | — | |
| Water SCHEMBL9743729 | 0.88 | MEN1 (0.67) | — | |
| Water SCHEMBL21142954 | 0.88 | — | — | |
| Water SCHEMBL25211058 | 0.88 | — | — | |
| Water SCHEMBL18889046 | 0.88 | — | — | |
| Water SCHEMBL21381302 | 0.88 | — | — | |
| Water SCHEMBL3061664 | 0.88 | MEN1 (0.67) | — | |
| Water SCHEMBL3480586 | 0.88 | MEN1 (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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6210649-B1 | NON-ZEOLITIC MATERIALS SUCH AS GROUP IIIB METAL OXIDES WHICH HAVE HIGH SURFACE AREAS TO PROMOTE HIGH CATALYTIC ACTIVITY. IN PARTICULAR, THE COMPOSITIONS HAVE HIGH SURFACE AREAS COMPRISE AGGLOMERATES OF NANOCRYSTALLINE METAL OXIDE PARTICLES. | MASSACHUSETTS INSTITUTE OF TECHNOLOGY | 2001-04-03 | — | — | US | disclosed |