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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | LMNA | P02545 | 3/20 | 0.37 |
| ▸ | RXFP1 | Q9HBX9 | 2/20 | 0.37 |
| ▸ | ABCB1 | P08183 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.35 |
| ▸ | TSHR | P16473 | 3/20 | 0.34 |
| ▸ | HTT | P42858 | 2/20 | 0.34 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.34 |
| ▸ | XBP1 | P17861 | 1/20 | 0.34 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.33 |
| ▸ | PTGS1 | P23219 | 2/20 | 0.33 |
| ▸ | MALT1 | Q9UDY8 | 1/20 | 0.33 |
| ▸ | HPGD | P15428 | 1/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | THPO | P40225 | 1/20 | 0.33 |
| ▸ | BLM | P54132 | 1/20 | 0.33 |
| ▸ | PMP22 | Q01453 | 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 SCHEMBL8323186 | 0.85 | ABCB1 (0.44) | LMNARXFP1ABCB1MAPTTSHR | |
| Water SCHEMBL8322369 | 0.77 | TLR7 (0.40) | LMNAABCB1MAPTTSHRHTT | |
| Water SCHEMBL8468065 | 0.76 | TLR7 (0.44) | MAPTHTTNPSR1SMN1; SMN2KDM4E | |
| Water SCHEMBL8326872 | 0.75 | TLR7 (0.38) | RXFP1ABCB1MAPTALDH1A1TLR7 | |
| Water SCHEMBL8465032 | 0.75 | TLR7 (0.39) | ABCB1SMN1; SMN2TP53ALDH1A1RAB9A | |
| Water SCHEMBL8325828 | 0.72 | ABCB1 (0.44) | LMNARXFP1ABCB1MAPTTSHR | |
| Water SCHEMBL8319124 | 0.70 | TLR7 (0.36) | LMNARXFP1MAPTHTTNPSR1 | |
| SCHEMBL8319903 | 0.67 | GABRA1 (0.37) | LMNARXFP1HTTSMN1; SMN2CYP1A2 | |
| Water SCHEMBL8328180 | 0.64 | GABRA1 (0.34) | LMNASMN1; SMN2GAARAB9A | |
| SCHEMBL8468606 | 0.63 | NPC1 (0.40) | LMNARXFP1MAPTHTTHPGD |
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 |