Predicted protein targets (top 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 8/20 | 0.50 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.50 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.50 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.47 |
| ▸ | TSHR | P16473 | 3/20 | 0.47 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.47 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.46 |
| ▸ | LMNA | P02545 | 2/20 | 0.46 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.46 |
| ▸ | MEN1 | O00255 | 1/20 | 0.45 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.45 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.44 |
| ▸ | RECQL | P46063 | 1/20 | 0.44 |
| ▸ | HTT | P42858 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
| ▸ | TP53 | P04637 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL28033009 | 0.88 | MAPK1 (0.59) | ALDH1A1CYP1A2CYP2C19PDE4BTSHR | |
| SCHEMBL28064034 | 0.84 | CYP1A2 (0.57) | ALDH1A1CYP1A2CYP2C19KMT2A | |
| SCHEMBL28033489 | 0.81 | ALOX15 (0.63) | ALDH1A1TSHRALOX15MAPK1NPSR1 | |
| SCHEMBL11382995 | 0.80 | RECQL (0.55) | ALDH1A1CYP1A2CYP2C19TSHRALOX15 | |
| SCHEMBL19969307 | 0.76 | RXFP1 (0.51) | CYP2C19ALOX15MAPK1MEN1KMT2A | |
| SCHEMBL26439807 | 0.76 | RXFP1 (0.51) | CYP2C19ALOX15MAPK1MEN1KMT2A | |
| SCHEMBL10825997 | 0.76 | RXFP1 (0.54) | CYP2C19ALOX15MAPK1MEN1KMT2A | |
| SCHEMBL28033011 | 0.75 | CYP2C19 (0.47) | ALDH1A1CYP1A2CYP2C19ALOX15MAPK1 | |
| SCHEMBL19969448 | 0.72 | RXFP1 (0.59) | CYP2C19KMT2A | |
| SCHEMBL683896 | 0.71 | TSHR (0.56) | ALDH1A1CYP1A2CYP2C19TSHRALOX15 |
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-A | Preparation method of 8-ester based caffeine derivative | UNIV FUJIAN | 2015-09-09 | — | — | CN | disclosed |