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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NR3C1 | P04150 | 1/20 | 0.34 |
| ▸ | NPBWR1 | P48145 | 1/20 | 0.33 |
| ▸ | PTGS1 | P23219 | 2/20 | 0.32 |
| ▸ | PTGS2 | P35354 | 2/20 | 0.32 |
| ▸ | PPARD | Q03181 | 2/20 | 0.32 |
| ▸ | PPARA | Q07869 | 2/20 | 0.32 |
| ▸ | ABCG2 | Q9UNQ0 | 1/20 | 0.32 |
| ▸ | TP53 | P04637 | 1/20 | 0.32 |
| ▸ | PDE4A | P27815 | 1/20 | 0.32 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.32 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.32 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.32 |
| ▸ | RECQL | P46063 | 1/20 | 0.31 |
| ▸ | BACE1 | P56817 | 1/20 | 0.31 |
| ▸ | NOX4 | Q9NPH5 | 1/20 | 0.31 |
| ▸ | F10 | P00742 | 1/20 | 0.31 |
| ▸ | AHR | P35869 | 1/20 | 0.31 |
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 SCHEMBL8323447 | 0.90 | LMNA (0.37) | PTGS1PTGS2TP53 | |
| Water SCHEMBL8322583 | 0.80 | RECQL (0.45) | NPBWR1TP53RECQL | |
| Water SCHEMBL8465032 | 0.79 | TLR7 (0.39) | NPBWR1TP53 | |
| Water SCHEMBL8322369 | 0.76 | TLR7 (0.40) | TP53 | |
| Water SCHEMBL8323186 | 0.75 | ABCB1 (0.44) | TP53 | |
| Water SCHEMBL8322386 | 0.75 | PTGS2 (0.39) | PTGS2 | |
| Water SCHEMBL8468065 | 0.75 | TLR7 (0.44) | — | |
| Water SCHEMBL8326872 | 0.71 | TLR7 (0.38) | NR3C1 | |
| Water SCHEMBL8319124 | 0.69 | TLR7 (0.36) | ABCG2TP53 | |
| Water SCHEMBL8324144 | 0.68 | MAPT (0.34) | PTGS2 |
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 |