Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PDK1 | Q15118 | 12/20 | 0.58 |
| ▸ | PDK2 | Q15119 | 12/20 | 0.58 |
| ▸ | PDK3 | Q15120 | 12/20 | 0.58 |
| ▸ | PDK4 | Q16654 | 12/20 | 0.58 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.51 |
| ▸ | MAPT | P10636 | 2/20 | 0.47 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | CA1 | P00915 | 1/20 | 0.47 |
| ▸ | CA2 | P00918 | 1/20 | 0.47 |
| ▸ | CA9 | Q16790 | 1/20 | 0.47 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.46 |
| ▸ | TSHR | P16473 | 4/20 | 0.46 |
| ▸ | GAA | P10253 | 1/20 | 0.46 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.46 |
| ▸ | CASP1 | P29466 | 1/20 | 0.46 |
| ▸ | HTT | P42858 | 1/20 | 0.46 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.46 |
| ▸ | LMNA | P02545 | 1/20 | 0.45 |
| ▸ | HPGD | P15428 | 1/20 | 0.45 |
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 | |
|---|---|---|---|---|
| SCHEMBL16586237 | 0.87 | PDK1 (0.58) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL16586287 | 0.86 | PDK1 (0.53) | PDK1PDK2PDK3PDK4MAPT | |
| SCHEMBL16585483 | 0.84 | PDK1 (0.47) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL16590087 | 0.82 | PDK1 (0.66) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL16585561 | 0.81 | PDK1 (0.62) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL16585765 | 0.81 | PDK1 (0.62) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL11853441 | 0.80 | ALDH1A1 (0.64) | MAPTCA1CA2CA9CA14 | |
| SCHEMBL20894496 | 0.75 | NOTUM (0.62) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL29631031 | 0.75 | NOTUM (0.62) | PDK1PDK2PDK3PDK4KDM4E | |
| SCHEMBL16589622 | 0.74 | PDK1 (1.00) | PDK1PDK2PDK3PDK4 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2015040424-A1 | TETRAHYDROISOQUINOLINE COMPOUNDS AND THEIR USE AS PYRUVATE DEHYDROGENASE KINASE INHIBITORS | VERNALIS (R&D) LIMITED (GB) | 2015-03-26 | — | — | WO | disclosed |
| WO-2015040424-A1 | TETRAHYDROISOQUINOLINE COMPOUNDS AND THEIR USE AS PYRUVATE DEHYDROGENASE KINASE INHIBITORS | VERNALIS (R&D) LIMITED (GB) | 2015-03-26 | — | — | WO | disclosed |
| US-8952049-B2 | Modulators of ATP-binding cassette transporters | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2015-02-10 | — | — | US | disclosed |