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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | FEN1 | P39748 | 1/20 | 0.48 |
| ▸ | PDE4A | P27815 | 7/20 | 0.46 |
| ▸ | PDE4B | Q07343 | 6/20 | 0.46 |
| ▸ | PDE4C | Q08493 | 6/20 | 0.46 |
| ▸ | PDE4D | Q08499 | 6/20 | 0.46 |
| ▸ | LOXL3 | P58215 | 1/20 | 0.42 |
| ▸ | LOXL2 | Q9Y4K0 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.42 |
| ▸ | TSHR | P16473 | 1/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.42 |
| ▸ | REN | P00797 | 4/20 | 0.41 |
| ▸ | PDE1A | P54750 | 1/20 | 0.40 |
| ▸ | PDE1B | Q01064 | 1/20 | 0.40 |
| ▸ | LDHA | P00338 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL9629996 | 0.99 | FEN1 (0.49) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Hydrochloric Acid SCHEMBL9715619 | 0.99 | FEN1 (0.49) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL9715615 | 0.88 | MAPT (0.42) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9488229 | 0.85 | FEN1 (0.49) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9629791 | 0.84 | FEN1 (0.48) | FEN1PDE4APDE4BPDE4CPDE4D | |
| Water SCHEMBL9715630 | 0.83 | P4HTM (0.35) | FEN1ALDH1A1CYP2C19 | |
| Water SCHEMBL9715634 | 0.82 | PTGDR2 (0.34) | FEN1PDE4A | |
| Water SCHEMBL9630923 | 0.81 | FEN1 (0.47) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9628875 | 0.80 | FEN1 (0.48) | FEN1PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL9629023 | 0.78 | FEN1 (0.46) | FEN1PDE4APDE4BPDE4CPDE4D |
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 16 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0232328-B1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1992-04-15 | — | — | EP | claimed |
| EP-0338010-B1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE | SCHERING CORPORATION (US) | 1992-02-05 | — | — | EP | claimed |
| EP-0338010-A1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE. | SCHERING CORP (US) | 1989-10-25 | — | — | EP | claimed |
| US-4782067-A | Anti-allergic composition containing zwitterionic bicyclic compounds | SCHERING CORPORATION (US) | 1988-11-01 | — | — | US | claimed |
| WO-1988004172-A1 | PHARMACEUTICAL COMPOSITIONS FOR TREATMENT OF HYPERPROLIFERATE SKIN DISEASE | SCHERING CORPORATION (US) | 1988-06-16 | — | — | WO | claimed |
| EP-0232328-A1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS. | SCHERING CORP (US) | 1987-08-19 | — | — | EP | claimed |
| US-4684727-A | Zwitterionic 1,8-naphthyridine and pyrazino[2,3-b]pyridine containing compounds useful as anti-allergic, anti-inflammatory and cycloprotective agents | SCHERING CORPORATION (US) | 1987-08-04 | — | — | US | claimed |
| WO-1987000752-A2 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1987-02-12 | — | — | WO | claimed |
| EP-0232328-B1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1992-04-15 | — | — | EP | disclosed |
| US-4902693-A | Anti-allergic esters, acetal ethers, thioethers and nitrogen substituted derivatives of bicyclic compounds | SCHERING CORPORATION (US) | 1990-02-20 | — | — | US | disclosed |
| EP-0302303-A2 | Bicyclic compounds, their use as pharmaceuticals, their preparation, and intermediates useful in their preparation | SCHERING CORPORATION (US) | 1989-02-08 | — | — | EP | disclosed |
| US-4794116-A | ANTIINFLAMMATORY AGENTS, CYTOPROTECTIVE AGENTS IN TREATMENT OF HYPERPROLIFERATIVE SKIN DISEASE | SCHERING CORPORATION (US) | 1988-12-27 | — | — | US | disclosed |
| US-4782067-A | Anti-allergic composition containing zwitterionic bicyclic compounds | SCHERING CORPORATION (US) | 1988-11-01 | — | — | US | disclosed |
| EP-0232328-A1 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS. | SCHERING CORP (US) | 1987-08-19 | — | — | EP | disclosed |
| US-4684727-A | Zwitterionic 1,8-naphthyridine and pyrazino[2,3-b]pyridine containing compounds useful as anti-allergic, anti-inflammatory and cycloprotective agents | SCHERING CORPORATION (US) | 1987-08-04 | — | — | US | disclosed |
| WO-1987000752-A2 | ZWITTERIONIC BICYCLIC COMPOUNDS AND THEIR SALTS, SOLVATES, HYDRATES AND ESTERS | SCHERING CORPORATION (US) | 1987-02-12 | — | — | WO | disclosed |