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 | 2/20 | 0.40 |
| ▸ | CHRNA4 known ✓ | P43681 | 2/20 | 0.40 |
| ▸ | CHRNB4 known ✓ | P30926 | 1/20 | 0.40 |
| ▸ | CHRNA3 known ✓ | P32297 | 1/20 | 0.40 |
| ▸ | CHUK | O15111 | 1/20 | 0.36 |
| ▸ | DYRK3 | O43781 | 1/20 | 0.36 |
| ▸ | ROCK2 | O75116 | 1/20 | 0.36 |
| ▸ | MAP4K4 | O95819 | 1/20 | 0.36 |
| ▸ | PIM1 | P11309 | 1/20 | 0.36 |
| ▸ | PRKACA | P17612 | 1/20 | 0.36 |
| ▸ | RPS6KB1 | P23443 | 1/20 | 0.36 |
| ▸ | AKT1 | P31749 | 1/20 | 0.36 |
| ▸ | CLK2 | P49760 | 1/20 | 0.36 |
| ▸ | PRKX | P51817 | 1/20 | 0.36 |
| ▸ | PRKG2 | Q13237 | 1/20 | 0.36 |
| ▸ | ROCK1 | Q13464 | 1/20 | 0.36 |
| ▸ | DYRK1A | Q13627 | 1/20 | 0.36 |
| ▸ | PRKG1 | Q13976 | 1/20 | 0.36 |
| ▸ | PKN2 | Q16513 | 1/20 | 0.36 |
| ▸ | CLK4 | Q9HAZ1 | 1/20 | 0.36 |
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 SCHEMBL250744 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL250743 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL1335095 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL1333778 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL19436720 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL1335091 | 1.00 | CHRNB2 (0.40) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL23699063 | 0.98 | CHRNB2 (0.39) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL23699064 | 0.98 | CHRNB2 (0.39) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL23699061 | 0.98 | CHRNB2 (0.39) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK | |
| Simpinicline SCHEMBL23699062 | 0.98 | CHRNB2 (0.39) | CHRNB2CHRNA4CHRNB4CHRNA3CHUK |
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 60 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-10919879-B2 | Synthesis and novel salt forms of (R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine | Oyster Point Pharma, Inc. (US) | 2021-02-16 | — | — | US | claimed |
| US-20200207740-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3-YLVINYL)PYRIMIDINE | OYSTER POINT PHARMA INC. | 2020-07-02 | — | — | US | claimed |
| US-10421745-B2 | Salt forms of (R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine | Oyster Point Pharma, Inc. (US) | 2019-09-24 | — | — | US | claimed |
| US-20190071428-A1 | NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3-YLVINYL)PYRIMIDINE | OYSTER POINT PHARMA INC. | 2019-03-07 | — | — | US | claimed |
| US-9145396-B2 | Synthesis and novel salt forms of (R)-5-((E)-2-pyrrolidin-3ylvinyl)pyrimidine | TARGACEPT, INC. (US) | 2015-09-29 | — | — | US | claimed |
| US-20110281895-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3YLVINYL)PYRIMIDINE | TARGACEPT, INC. (US) | 2011-11-17 | — | — | US | claimed |
| EP-2364307-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-(PYRROLIDIN-3-YLVINYL)PYRIMIDINE | Targacept Inc. (US) | 2011-09-14 | — | — | EP | claimed |
| JP-4663627-B2 | — | — | 2011-04-06 | — | — | JP | claimed |
| WO-2010065443-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-(PYRROLIDIN-3-YLVINYL)PYRIMIDINE | TARGACEPT, INC. (US) | 2010-06-10 | — | — | WO | claimed |
| WO-2008157365-A2 | VINYLAZACYCLOALKANES FOR TREATING NEUROPATHIC PAIN | TARGACEPT, INC. (US) | 2008-12-24 | — | — | WO | claimed |
| EP-1601670-B1 | ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF | TARGACEPT INC (US) | 2008-05-07 | — | — | EP | claimed |
| JP-2006519868-A | — | — | 2006-08-31 | — | — | JP | claimed |
| US-7098331-B2 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | TARGACEPT, INC. (US) | 2006-08-29 | — | — | US | claimed |
| US-20060094732-A1 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | SCHMITT JEFFREY D | 2006-05-04 | — | — | US | claimed |
| EP-1601670-A1 | ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF | Targacept Inc. (US) | 2005-12-07 | — | — | EP | claimed |
| WO-2004078752-A1 | ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF | TARGACEPT INC. (US) | 2004-09-16 | — | — | WO | claimed |
| US-20040176348-A1 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | AVENTIS PHARMA S.A. | 2004-09-09 | — | — | US | claimed |
| US-20240246936-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-(PYRROLIDIN-3-YLVINYL)PYRIMIDINE | OYSTER POINT PHARMA INC (US) | 2024-07-25 | — | — | US | disclosed |
| WO-2004078752-A1 | ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF | TARGACEPT INC. (US) | 2004-09-16 | — | — | WO | disclosed |
| US-20040176348-A1 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | AVENTIS PHARMA S.A. | 2004-09-09 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (8 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20040176348-A1 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | CHRNA5, OPRK1, CHRNA6 | CHRNB2 7/4885CHRNA4 10/4885CHRNB4 15/4885 |
| US-20240246936-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-(PYRROLIDIN-3-YLVINYL)PYRIMIDINE | DPYD, NUDT5, DHPS | CHRNB2 4601/4885CHRNA4 4355/4885CHRNB4 4450/4885 |
| US-20060094732-A1 | Arylvinylazacycloalkane compounds and methods of preparation and use thereof | CHRNA5, OPRK1, CHRNA6 | CHRNB2 7/4885CHRNA4 10/4885CHRNB4 15/4885 |
| US-10919879-B2 | Synthesis and novel salt forms of (R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine | DPYD, DHPS, NUDT5 | CHRNB2 4416/4885CHRNA4 4059/4885CHRNB4 4192/4885 |
| US-20200207740-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3-YLVINYL)PYRIMIDINE | DPYD, DHPS, NUDT5 | CHRNB2 4416/4885CHRNA4 4059/4885CHRNB4 4192/4885 |
| US-20190071428-A1 | NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3-YLVINYL)PYRIMIDINE | DPYD, SLC6A7, SLC6A5 | CHRNB2 4109/4885CHRNA4 3713/4885CHRNB4 3769/4885 |
| US-10421745-B2 | Salt forms of (R)-5-((E)-2-pyrrolidin-3-ylvinyl)pyrimidine | DPYD, SLC6A7, NUDT5 | CHRNB2 4096/4885CHRNA4 3564/4885CHRNB4 3729/4885 |
| US-20110281895-A1 | SYNTHESIS AND NOVEL SALT FORMS OF (R)-5-((E)-2-PYRROLIDIN-3YLVINYL)PYRIMIDINE | DPYD, DHPS, NUDT5 | CHRNB2 4220/4885CHRNA4 4003/4885CHRNB4 4098/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.