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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.48 |
| ▸ | HSP90AB1 | P08238 | 1/20 | 0.48 |
| ▸ | TNK2 | Q07912 | 1/20 | 0.42 |
| ▸ | PIK3R1 | P27986 | 1/20 | 0.41 |
| ▸ | PIK3CA | P42336 | 1/20 | 0.41 |
| ▸ | BUB1 | O43683 | 1/20 | 0.39 |
| ▸ | BCHE | P06276 | 1/20 | 0.38 |
| ▸ | NR1H2 | P55055 | 11/20 | 0.38 |
| ▸ | NR1H3 | Q13133 | 3/20 | 0.36 |
| ▸ | ATR | Q13535 | 1/20 | 0.35 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.33 |
| ▸ | PTPN2 | P17706 | 1/20 | 0.33 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.33 |
| ▸ | PTPN6 | P29350 | 1/20 | 0.33 |
| ▸ | ACLY | P53396 | 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 | |
|---|---|---|---|---|
| SCHEMBL26819807 | 0.85 | HSP90AA1 (0.50) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL12450000 | 0.85 | HSP90AA1 (0.52) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL26819797 | 0.84 | HSP90AA1 (0.49) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL26819793 | 0.84 | HSP90AA1 (0.55) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL17673749 | 0.84 | HSP90AA1 (0.55) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL19318761 | 0.84 | HSP90AA1 (0.49) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL13624112 | 0.84 | HSP90AA1 (0.49) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL30701096 | 0.84 | HSP90AA1 (0.52) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL3685899 | 0.83 | HSP90AA1 (0.48) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA | |
| SCHEMBL26819803 | 0.83 | HSP90AA1 (0.48) | HSP90AA1HSP90AB1TNK2PIK3R1PIK3CA |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101168541-A | Quinolone carboxylic acid derivatives, preparation method and medical use thereof | PIAOYANG SUN (CN) | 2008-04-30 | — | — | CN | disclosed |