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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SLC22A1 | O15245 | 3/20 | 0.50 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.42 |
| ▸ | DNM1 | Q05193 | 4/20 | 0.41 |
| ▸ | APAF1 | O14727 | 1/20 | 0.39 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.39 |
| ▸ | RAD52 | P43351 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 3/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | TP53 | P04637 | 1/20 | 0.38 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.38 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.38 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.38 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.38 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.38 |
| ▸ | LMNA | P02545 | 1/20 | 0.38 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
| ▸ | THRB | P10828 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL8152125 | 0.87 | SLC22A1 (0.59) | SLC22A1SLC22A2DNM1TSHRALDH1A1 | |
| SCHEMBL10863762 | 0.84 | SLC22A1 (0.61) | SLC22A1SLC22A2DNM1TSHRALDH1A1 | |
| Hydrochloric Acid SCHEMBL9629148 | 0.81 | SLC22A1 (0.58) | SLC22A1SLC22A2DNM1HSP90AA1RAD52 | |
| SCHEMBL516450 | 0.74 | SLC22A1 (0.47) | SLC22A1SLC22A2DNM1TSHRALDH1A1 | |
| Tetrabuthylammonium SCHEMBL27650812 | 0.73 | SLC22A1 (0.80) | SLC22A1SLC22A2DNM1APAF1HSP90AA1 | |
| SCHEMBL14127613 | 0.73 | — | — | |
| Hydrochloric Acid SCHEMBL9628495 | 0.72 | SLC22A1 (0.44) | SLC22A1SLC22A2DNM1 | |
| Tetrabuthylammonium SCHEMBL29026657 | 0.72 | SLC22A1 (0.92) | SLC22A1SLC22A2DNM1TSHRALDH1A1 | |
| Tetrabuthylammonium SCHEMBL21980 | 0.72 | SLC22A1 (0.92) | SLC22A1SLC22A2DNM1TSHRALDH1A1 | |
| Tetrabuthylammonium SCHEMBL28294190 | 0.72 | SLC22A1 (0.92) | SLC22A1SLC22A2DNM1TSHRALDH1A1 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2003029338-A1 | COMPOUNDS BASED ON POLYORGANOSILOXANES, METHODS FOR PRODUCTION AND USE THEREOF | GE BAYER SILICONES GMBH & CO. KG (DE) | 2003-04-10 | — | — | WO | disclosed |
| US-4076648-A | LIPOPHILIC NONIONIC SURFACTANT DISPERSED IN A NON-EMULSIFIED POLYSILOXANE | UNION CARBIDE CORPORATION (US) | 1978-02-28 | — | — | US | disclosed |