Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.52 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.46 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.46 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.43 |
| ▸ | EGFR | P00533 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.41 |
| ▸ | RAB9A | P51151 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.41 |
| ▸ | MAPT | P10636 | 1/20 | 0.41 |
| ▸ | POLB | P06746 | 1/20 | 0.41 |
| ▸ | NAMPT | P43490 | 1/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.40 |
| ▸ | APP | P05067 | 1/20 | 0.39 |
| ▸ | GAA | P10253 | 1/20 | 0.39 |
| ▸ | HCAR3 | P49019 | 1/20 | 0.39 |
| ▸ | HCAR2 | Q8TDS4 | 1/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.39 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.39 |
| ▸ | TP53 | P04637 | 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 | |
|---|---|---|---|---|
| 3-Methylpyridine SCHEMBL27365504 | 0.92 | CYP2A6 (0.48) | NAPRTCYP2A6CYP3A4PTGS2EGFR | |
| 3-Methylpyridine SCHEMBL407437 | 0.92 | NAPRT (0.55) | NAPRTCYP2A6CYP3A4PTGS2EGFR | |
| 3-Methylpyridine SCHEMBL9336426 | 0.86 | NAPRT (0.50) | NAPRTCYP2A6CYP3A4PTGS2EGFR | |
| 3-Methylpyridine SCHEMBL22235087 | 0.83 | CYP2A6 (0.48) | CYP2A6CYP3A4PTGS2EGFRALDH1A1 | |
| Trifluoromethanesulfonic Acid SCHEMBL30580567 | 0.83 | NAPRT (0.47) | NAPRTCYP2A6CYP3A4PTGS2EGFR | |
| Trifluoromethanesulfonic Acid SCHEMBL27649544 | 0.83 | NAPRT (0.47) | NAPRTCYP2A6CYP3A4PTGS2EGFR | |
| 3-Methylpyridine SCHEMBL29046452 | 0.83 | — | — | |
| 3-Methylpyridine SCHEMBL820155 | 0.82 | CYP2A6 (0.54) | CYP2A6CYP3A4ALDH1A1NPC1RAB9A | |
| 3-Methylpyridine SCHEMBL29361018 | 0.82 | — | — | |
| 3-Methylpyridine SCHEMBL10530 | 0.82 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0713875-B1 | Sulfonamides | HOFFMANN LA ROCHE (CH) | 2001-03-21 | — | — | EP | disclosed |
| US-5837708-A | CARDIOVASCULAR DISORDERS OF HYPERTENSION, ISCHEMIA, ANGINA PECTORIS AND VASOSPASMS | HOFFMANN-LA ROCHE INC. (US) | 1998-11-17 | — | — | US | disclosed |
| WO-1996016963-A1 | SULFONAMIDES AND THEIR USE AS MEDICAMENTS | F. HOFFMANN-LA ROCHE AG (CH) | 1996-06-06 | — | — | WO | disclosed |
| EP-0713875-A1 | Sulfonamides | F. Hoffmann-La Roche AG (CH) | 1996-05-29 | — | — | EP | disclosed |