Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Simendan. 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 | |
|---|---|---|---|---|
| ▸ | PDE3B known ✓ | Q13370 | 12/20 | 0.88 |
| ▸ | PDE3A known ✓ | Q14432 | 12/20 | 0.88 |
| ▸ | TNNC1 known ✓ | P63316 | 1/20 | 0.88 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.58 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.58 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.58 |
| ▸ | LMNA | P02545 | 2/20 | 0.58 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.58 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.58 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.58 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.58 |
| ▸ | TSHR | P16473 | 1/20 | 0.58 |
| ▸ | BLM | P54132 | 1/20 | 0.58 |
| ▸ | MAPT | P10636 | 5/20 | 0.48 |
| ▸ | GALR3 | O60755 | 3/20 | 0.48 |
| ▸ | THRB | P10828 | 1/20 | 0.48 |
| ▸ | MEN1 | O00255 | 2/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.47 |
| ▸ | MMP14 | P50281 | 1/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| Simendan SCHEMBL80460 | 0.94 | PDE3B (1.00) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL11946689 | 0.83 | PDE3B (0.80) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL8320982 | 0.81 | PDE3B (0.77) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL4786350 | 0.81 | PDE3B (0.77) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL21765149 | 0.81 | PDE3B (0.77) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL4786358 | 0.81 | PDE3B (0.77) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL438572 | 0.79 | PDE3B (0.73) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL22130244 | 0.78 | PDE3B (0.71) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL22130282 | 0.77 | PDE3B (0.70) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 | |
| SCHEMBL22130281 | 0.77 | PDE3B (0.70) | PDE3BPDE3ATNNC1ALDH1A1NPSR1 |
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-3846778-A1 | ORAL FILM COMPOSITIONS AND DOSAGE FORMS HAVING PRECISE ACTIVE DISSOLUTION PROFILES | Aquestive Therapeutics, Inc. (US) | 2021-07-14 | — | — | EP | disclosed |