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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ACP1 | P24666 | 2/20 | 0.37 |
| ▸ | TLR7 | Q9NYK1 | 1/20 | 0.36 |
| ▸ | CXCR3 | P49682 | 1/20 | 0.35 |
| ▸ | TP53 | P04637 | 1/20 | 0.35 |
| ▸ | AHR | P35869 | 1/20 | 0.34 |
| ▸ | NPBWR1 | P48145 | 1/20 | 0.34 |
| ▸ | RECQL | P46063 | 1/20 | 0.34 |
| ▸ | ABCG2 | Q9UNQ0 | 3/20 | 0.34 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.34 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.34 |
| ▸ | F10 | P00742 | 1/20 | 0.34 |
| ▸ | PPARD | Q03181 | 1/20 | 0.33 |
| ▸ | NR3C1 | P04150 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL8465032 | 0.92 | TLR7 (0.39) | TLR7TP53NPBWR1 | |
| Water SCHEMBL8322583 | 0.91 | RECQL (0.45) | TLR7TP53NPBWR1RECQL | |
| Water SCHEMBL8322369 | 0.89 | TLR7 (0.40) | TLR7TP53 | |
| Water SCHEMBL8468065 | 0.88 | TLR7 (0.44) | TLR7 | |
| Water SCHEMBL8322386 | 0.88 | PTGS2 (0.39) | TLR7PTGS2 | |
| Water SCHEMBL8323186 | 0.88 | ABCB1 (0.44) | TLR7TP53 | |
| Water SCHEMBL8459983 | 0.87 | NR3C1 (0.34) | TP53AHRNPBWR1RECQLABCG2 | |
| Water SCHEMBL8324466 | 0.84 | RPA1 (0.40) | TLR7NPBWR1 | |
| Water SCHEMBL8326872 | 0.83 | TLR7 (0.38) | TLR7NR3C1 | |
| Water SCHEMBL8319124 | 0.81 | TLR7 (0.36) | TLR7TP53ABCG2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0888347-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | Astra Pharmaceuticals Limited (GB) | 1999-01-07 | — | — | EP | claimed |
| WO-1997034893-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | ASTRA PHARMACEUTICALS LTD. (GB) | 1997-09-25 | — | — | WO | claimed |
| EP-0888347-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | Astra Pharmaceuticals Limited (GB) | 1999-01-07 | — | — | EP | disclosed |
| WO-1997034893-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | ASTRA PHARMACEUTICALS LTD. (GB) | 1997-09-25 | — | — | WO | disclosed |