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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 1/20 | 0.31 |
| ▸ | TP53 | P04637 | 1/20 | 0.31 |
| ▸ | PKM | P14618 | 1/20 | 0.31 |
| ▸ | STAT3 | P40763 | 1/20 | 0.31 |
| ▸ | STAT1 | P42224 | 1/20 | 0.31 |
| ▸ | RAB9A | P51151 | 1/20 | 0.31 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.31 |
| ▸ | PARP1 | P09874 | 1/20 | 0.31 |
| ▸ | GRIN2D | O15399 | 1/20 | 0.31 |
| ▸ | GRIN3B | O60391 | 1/20 | 0.31 |
| ▸ | GRIN1 | Q05586 | 1/20 | 0.31 |
| ▸ | GRIN2A | Q12879 | 1/20 | 0.31 |
| ▸ | GRIN2B | Q13224 | 1/20 | 0.31 |
| ▸ | GRIN2C | Q14957 | 1/20 | 0.31 |
| ▸ | GRIN3A | Q8TCU5 | 1/20 | 0.31 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.30 |
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 SCHEMBL8322628 | 0.83 | MAPK13 (0.34) | TP53SMN1; SMN2ALDH1A1 | |
| SCHEMBL8457450 | 0.78 | MAOA (0.38) | NPC1TP53PKMSTAT3STAT1 | |
| Water SCHEMBL8462839 | 0.76 | POLB (0.33) | NPC1RAB9A | |
| Water SCHEMBL8324243 | 0.76 | HTR3A (0.41) | NPC1RAB9ASMN1; SMN2ALDH1A1 | |
| Water SCHEMBL8319864 | 0.75 | MPO (0.40) | — | |
| Water SCHEMBL8323531 | 0.75 | RAB9A (0.39) | NPC1RAB9ASMN1; SMN2 | |
| Water SCHEMBL8462183 | 0.74 | SMN1; SMN2 (0.36) | SMN1; SMN2 | |
| Water SCHEMBL8322352 | 0.74 | ESR2 (0.31) | — | |
| Water SCHEMBL8325159 | 0.73 | PLA2G10 (0.44) | NPC1TP53RAB9ASMN1; SMN2 | |
| Water SCHEMBL8322594 | 0.73 | GAA (0.42) | NPC1TP53STAT1RAB9ASMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| 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 |