Predicted protein targets (top 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.57 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.57 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.57 |
| ▸ | RXFP1 | Q9HBX9 | 2/20 | 0.52 |
| ▸ | MAOB | P27338 | 3/20 | 0.49 |
| ▸ | MAOA | P21397 | 2/20 | 0.49 |
| ▸ | CASP1 | P29466 | 1/20 | 0.48 |
| ▸ | CASP7 | P55210 | 1/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| SCHEMBL19969448 | 0.88 | RXFP1 (0.59) | CYP2C19RXFP1MAOBMAOAKMT2A | |
| SCHEMBL28033009 | 0.88 | MAPK1 (0.59) | CYP1A2CYP2C19ALDH1A1RXFP1KMT2A | |
| SCHEMBL28033011 | 0.87 | CYP2C19 (0.47) | CYP1A2CYP2C19ALDH1A1 | |
| SCHEMBL19969451 | 0.87 | RXFP1 (0.57) | CYP2C19RXFP1MAOBMAOAKMT2A | |
| SCHEMBL28033007 | 0.84 | ALDH1A1 (0.50) | CYP1A2CYP2C19ALDH1A1KMT2A | |
| SCHEMBL25155042 | 0.83 | RXFP1 (0.51) | CYP2C19ALDH1A1RXFP1MAOBMAOA | |
| SCHEMBL26439802 | 0.83 | RXFP1 (0.51) | CYP2C19ALDH1A1RXFP1MAOBMAOA | |
| SCHEMBL19969447 | 0.82 | RXFP1 (0.62) | CYP2C19RXFP1MAOBMAOAKMT2A | |
| SCHEMBL28033489 | 0.81 | ALOX15 (0.63) | ALDH1A1 | |
| SCHEMBL15071609 | 0.81 | CYP1A2 (0.56) | CYP1A2CYP2C19RXFP1MAOBMAOA |
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-104892610-B | A kind of preparation method of 8-ester group caffeine derivative | 福建师范大学 | 2016-08-24 | — | — | CN | disclosed |