Predicted protein targets (top 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | TBXAS1 | P24557 | 2/20 | 0.33 |
| ▸ | AKR1C1 | Q04828 | 1/20 | 0.31 |
| ▸ | ALDH1A1 | P00352 | 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 | |
|---|---|---|---|---|
| SCHEMBL21747368 | 0.77 | AKR1C1 (0.36) | CYP2C19TBXAS1AKR1C1ALDH1A1 | |
| SCHEMBL21747284 | 0.77 | AKR1C1 (0.36) | CYP2C19TBXAS1AKR1C1ALDH1A1 | |
| SCHEMBL21747290 | 0.74 | AKR1C1 (0.38) | CYP2C19AKR1C1ALDH1A1 | |
| SCHEMBL21747339 | 0.70 | AKR1C1 (0.33) | AKR1C1ALDH1A1 | |
| SCHEMBL16965555 | 0.69 | TBXAS1 (0.33) | TBXAS1 | |
| SCHEMBL21747335 | 0.69 | AKR1C1 (0.39) | AKR1C1ALDH1A1 | |
| SCHEMBL26132397 | 0.68 | — | — | |
| SCHEMBL21747308 | 0.67 | MAPK1 (0.33) | AKR1C1ALDH1A1 | |
| SCHEMBL14858388 | 0.67 | ALDH1A1 (0.40) | CYP2C19ALDH1A1 | |
| SCHEMBL1712612 | 0.66 | PDK2 (0.30) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1817285-A4 | CYCLOALKYL KETO PIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS | MERCK & CO INC (US) | 2009-01-21 | — | — | EP | disclosed |
| EP-1817285-A2 | CYCLOALKYL KETO PIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS | Merck & Co., Inc. (US) | 2007-08-15 | — | — | EP | disclosed |
| WO-2006073589-A2 | CYCLOALKYL KETO PIPERIDINE TACHYKININ RECEPTOR ANTAGONISTS | MERCK & CO., INC. (US) | 2006-07-13 | — | — | WO | disclosed |