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 | |
|---|---|---|---|---|
| ▸ | ESR2 | Q92731 | 1/20 | 0.33 |
| ▸ | LMNA | P02545 | 3/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | ESRRA | P11474 | 1/20 | 0.32 |
| ▸ | DHODH | Q02127 | 1/20 | 0.32 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.32 |
| ▸ | PKM | P14618 | 1/20 | 0.31 |
| ▸ | TRPV4 | Q9HBA0 | 1/20 | 0.31 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.31 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.30 |
| ▸ | GAA | P10253 | 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 | 0.87 | MAPK13 (0.34) | ESR2LMNAALDH1A1SMN1; SMN2NPSR1 | |
| Water SCHEMBL8319864 | 0.86 | MPO (0.40) | ESR2 | |
| Water SCHEMBL8323531 | 0.86 | RAB9A (0.39) | ESR2LMNASMN1; SMN2GAA | |
| Water SCHEMBL8462183 | 0.84 | SMN1; SMN2 (0.36) | ESR2LMNASMN1; SMN2GAA | |
| Water SCHEMBL8322352 | 0.84 | ESR2 (0.31) | ESR2 | |
| Water SCHEMBL8325159 | 0.83 | PLA2G10 (0.44) | SMN1; SMN2NPSR1TDP1GAA | |
| Water SCHEMBL8322594 | 0.83 | GAA (0.42) | ESR2ALDH1A1SMN1; SMN2GAA | |
| Water SCHEMBL8462839 | 0.82 | POLB (0.33) | ESR2 | |
| Water SCHEMBL8467483 | 0.81 | NPC1 (0.45) | LMNAALDH1A1SMN1; SMN2NPSR1TDP1 | |
| Water SCHEMBL8322114 | 0.74 | NPC1 (0.31) | ALDH1A1SMN1; SMN2PKM |
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 |