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.
Predicted protein targets (top 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 | O00255 | 1/20 | 0.67 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.67 |
| ▸ | CA5A | P35218 | 1/20 | 0.46 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.46 |
| ▸ | TSHR | P16473 | 3/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | HPGD | P15428 | 1/20 | 0.36 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.36 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 | |
|---|---|---|---|---|
| SCHEMBL82597 | 0.94 | MEN1 (0.75) | MEN1KMT2ACA5ACA5BTSHR | |
| SCHEMBL27527123 | 0.94 | MEN1 (0.75) | MEN1KMT2ACA5ACA5BTSHR | |
| SCHEMBL5828494 | 0.94 | MEN1 (0.75) | MEN1KMT2ACA5ACA5BTSHR | |
| Water SCHEMBL9747957 | 0.89 | — | — | |
| Water SCHEMBL25211058 | 0.88 | — | — | |
| SCHEMBL7206153 | 0.88 | MEN1 (0.67) | MEN1KMT2ACA5ACA5BTSHR | |
| Hydrochloric Acid SCHEMBL11036652 | 0.88 | — | — | |
| SCHEMBL25187157 | 0.88 | MEN1 (0.67) | MEN1KMT2ACA5ACA5BTSHR | |
| Water SCHEMBL21381302 | 0.88 | — | — | |
| SCHEMBL3303297 | 0.88 | — | — |
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 |