Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.58 |
| ▸ | CYP1A1 | P04798 | 7/20 | 0.44 |
| ▸ | CYP1B1 | Q16678 | 7/20 | 0.44 |
| ▸ | CYP1A2 | P05177 | 4/20 | 0.39 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.39 |
| ▸ | CYP2E1 | P05181 | 2/20 | 0.39 |
| ▸ | CYP2C8 | P10632 | 2/20 | 0.39 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.39 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.39 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.39 |
| ▸ | CYP4B1 | P13584 | 2/20 | 0.39 |
| ▸ | CYP2B6 | P20813 | 2/20 | 0.39 |
| ▸ | CYP3A5 | P20815 | 2/20 | 0.39 |
| ▸ | CYP2A7 | P20853 | 2/20 | 0.39 |
| ▸ | CYP3A7 | P24462 | 2/20 | 0.39 |
| ▸ | CYP2F1 | P24903 | 2/20 | 0.39 |
| ▸ | CYP2C18 | P33260 | 2/20 | 0.39 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.39 |
| ▸ | CYP2J2 | P51589 | 2/20 | 0.39 |
| ▸ | CYP4F2 | P78329 | 2/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL41250 | 0.92 | ALDH1A1 (0.69) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| SCHEMBL27689508 | 0.87 | ALDH1A1 (0.55) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| SCHEMBL2809096 | 0.86 | ALDH1A1 (0.59) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| SCHEMBL7667026 | 0.80 | ALDH1A1 (0.46) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| Magnesium Chloride Anhydrous SCHEMBL27532283 | 0.77 | CA1 (0.55) | ALDH1A1CYP3A4CYP2C9CYP2C19ESR1 | |
| SCHEMBL16958828 | 0.77 | ALDH1A1 (0.48) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| SCHEMBL16957016 | 0.77 | ALDH1A1 (0.48) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 | |
| Magnesium Chloride Anhydrous SCHEMBL27395572 | 0.77 | ACHE (0.50) | ALDH1A1CYP3A4CA1CA2CA7 | |
| SCHEMBL10979139 | 0.77 | ESR1 (0.50) | ALDH1A1CYP1A1CYP1B1CYP3A4ABL1 | |
| 1,3,5-Trimethoxybenzene SCHEMBL28493 | 0.76 | ALDH1A1 (1.00) | ALDH1A1CYP1A1CYP1B1CYP1A2CYP3A4 |
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 |
|---|---|---|---|---|---|---|---|
| CN-101184749-B | Spirocyclic heterocyclic derivatives and methods of their use | ADOLOR CORP | 2012-12-05 | — | — | CN | disclosed |
| CN-101184749-A | Spirocyclic heterocyclic derivatives and methods of their use | ADOLOR CORP (US) | 2008-05-21 | — | — | CN | disclosed |