Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | GPBAR1 | Q8TDU6 | 9/20 | 0.56 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.43 |
| ▸ | CYP2D6 | P10635 | 3/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.43 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.43 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.43 |
| ▸ | ALOX5AP | P20292 | 2/20 | 0.42 |
| ▸ | FEN1 | P39748 | 2/20 | 0.42 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.40 |
| ▸ | TSHR | P16473 | 1/20 | 0.40 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.40 |
| ▸ | CLK4 | Q9HAZ1 | 1/20 | 0.40 |
| ▸ | NOS3 | P29474 | 1/20 | 0.40 |
| ▸ | NOS1 | P29475 | 1/20 | 0.40 |
| ▸ | NOS2 | P35228 | 1/20 | 0.40 |
| ▸ | EGFR | P00533 | 1/20 | 0.39 |
| ▸ | LCK | P06239 | 1/20 | 0.39 |
| ▸ | KDR | P35968 | 1/20 | 0.39 |
| ▸ | JAK3 | P52333 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL19903057 | 0.81 | GPBAR1 (0.62) | GPBAR1CYP1A2CYP3A4CYP2D6ALDH1A1 | |
| SCHEMBL12097410 | 0.73 | GPBAR1 (1.00) | GPBAR1 | |
| SCHEMBL5758941 | 0.73 | GPBAR1 (0.76) | GPBAR1CYP3A4 | |
| SCHEMBL24048664 | 0.71 | NOS3 (0.58) | GPBAR1NOS3NOS1NOS2EGFR | |
| SCHEMBL3965515 | 0.70 | ALDH1A1 (0.44) | GPBAR1CYP1A2CYP3A4CYP2D6ALDH1A1 | |
| SCHEMBL3363667 | 0.69 | CTSD (0.53) | CYP1A2CYP3A4CYP2D6ALDH1A1CYP2C19 | |
| SCHEMBL8134814 | 0.69 | FGFR1 (0.66) | ALOX5APFEN1LCKKDRJAK3 | |
| SCHEMBL28107573 | 0.67 | FEN1 (0.66) | ALOX5APFEN1 | |
| SCHEMBL12349146 | 0.67 | CTSD (0.54) | ALDH1A1ALOX5APFEN1NOS3NOS2 | |
| SCHEMBL14244867 | 0.67 | ABL1 (0.69) | CYP1A2CYP3A4CYP2D6ALDH1A1CYP2C19 |
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-103415507-B | As the 3-amino-pyridine class of GPBAR1 agonist | HOFFMAN-LA ROCHE LTD. (CH) | 2016-03-02 | — | — | CN | disclosed |