Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2A6 | P11509 | 1/20 | 0.41 |
| ▸ | MAOB | P27338 | 2/20 | 0.39 |
| ▸ | GRIA2 | P42262 | 1/20 | 0.36 |
| ▸ | GRIA4 | P48058 | 1/20 | 0.36 |
| ▸ | DHODH | Q02127 | 1/20 | 0.34 |
| ▸ | HTR2A | P28223 | 1/20 | 0.34 |
| ▸ | HTR2C | P28335 | 1/20 | 0.34 |
| ▸ | ADRA1A | P35348 | 1/20 | 0.34 |
| ▸ | OPRK1 | P41145 | 1/20 | 0.34 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.34 |
| ▸ | USP7 | Q93009 | 2/20 | 0.34 |
| ▸ | NPC1 | O15118 | 1/20 | 0.33 |
| ▸ | PKM | P14618 | 1/20 | 0.33 |
| ▸ | RAB9A | P51151 | 1/20 | 0.33 |
| ▸ | AR | P10275 | 1/20 | 0.33 |
| ▸ | GSK3B | P49841 | 1/20 | 0.33 |
| ▸ | PAK1 | Q13153 | 1/20 | 0.33 |
| ▸ | BACE1 | P56817 | 1/20 | 0.33 |
| ▸ | PDK2 | Q15119 | 1/20 | 0.33 |
| ▸ | HSD11B1 | P28845 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL11493229 | 0.92 | CYP2A6 (0.39) | CYP2A6MAOBGRIA2GRIA4DHODH | |
| SCHEMBL11480537 | 0.88 | CYP2A6 (0.43) | CYP2A6MAOBGRIA2GRIA4DHODH | |
| SCHEMBL11490032 | 0.84 | NPC1 (0.49) | GRIA2GRIA4DHODHUSP7NPC1 | |
| SCHEMBL11480389 | 0.83 | CYP2C9 (0.41) | NPC1RAB9A | |
| SCHEMBL11480119 | 0.82 | MEN1 (0.40) | — | |
| SCHEMBL11085392 | 0.80 | HTR2A (0.38) | HTR2AHTR2CADRA1AOPRK1KCNH2 | |
| SCHEMBL11477735 | 0.77 | CYP2A6 (0.47) | CYP2A6MAOBGRIA2GRIA4DHODH | |
| SCHEMBL11480590 | 0.77 | NPC1 (0.47) | GRIA2GRIA4DHODHNPC1PKM | |
| SCHEMBL11491253 | 0.77 | XIAP (0.41) | AR | |
| SCHEMBL11589089 | 0.76 | ALDH1A1 (0.38) | AR |
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 |
|---|---|---|---|---|---|---|---|
| US-4196215-A | Alkyne compounds and method of use | MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) | 1980-04-01 | — | — | US | disclosed |
| US-4115456-A | Alkyne compounds and method of use | MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) | 1978-09-19 | — | — | US | disclosed |