Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Simpinicline. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CHRNB2 known ✓ | P17787 | 1/20 | 0.39 |
| ▸ | CHRNB4 known ✓ | P30926 | 1/20 | 0.39 |
| ▸ | CHRNA3 known ✓ | P32297 | 1/20 | 0.39 |
| ▸ | CHRNA4 known ✓ | P43681 | 1/20 | 0.39 |
| ▸ | CHUK | O15111 | 1/20 | 0.35 |
| ▸ | DYRK3 | O43781 | 1/20 | 0.35 |
| ▸ | ROCK2 | O75116 | 1/20 | 0.35 |
| ▸ | MAP4K4 | O95819 | 1/20 | 0.35 |
| ▸ | PIM1 | P11309 | 1/20 | 0.35 |
| ▸ | PRKACA | P17612 | 1/20 | 0.35 |
| ▸ | RPS6KB1 | P23443 | 1/20 | 0.35 |
| ▸ | AKT1 | P31749 | 1/20 | 0.35 |
| ▸ | CLK2 | P49760 | 1/20 | 0.35 |
| ▸ | PRKX | P51817 | 1/20 | 0.35 |
| ▸ | PRKG2 | Q13237 | 1/20 | 0.35 |
| ▸ | ROCK1 | Q13464 | 1/20 | 0.35 |
| ▸ | DYRK1A | Q13627 | 1/20 | 0.35 |
| ▸ | PRKG1 | Q13976 | 1/20 | 0.35 |
| ▸ | PKN2 | Q16513 | 1/20 | 0.35 |
| ▸ | CLK4 | Q9HAZ1 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Simpinicline SCHEMBL23699063 | 1.00 | CHRNB2 (0.39) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL23699061 | 1.00 | CHRNB2 (0.39) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL23699064 | 1.00 | CHRNB2 (0.39) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL250744 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL19436720 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL1333778 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL1335095 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL1333776 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL1335091 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK | |
| Simpinicline SCHEMBL250743 | 0.98 | CHRNB2 (0.40) | CHRNB2CHRNB4CHRNA3CHRNA4CHUK |
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 |
|---|---|---|---|---|---|---|---|
| EP-3439661-B1 | METHODS OF TREATING OCULAR CONDITIONS | OYSTER POINT PHARMA INC (US) | 2021-08-04 | — | — | EP | claimed |