Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.38 |
| ▸ | NFE2L2 | Q16236 | 1/20 | 0.38 |
| ▸ | CYP19A1 | P11511 | 14/20 | 0.36 |
| ▸ | GRM2 | Q14416 | 1/20 | 0.34 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | CYP2C8 | P10632 | 1/20 | 0.33 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | S1PR3 | Q99500 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL7731754 | 0.88 | OPRM1 (0.34) | CYP1A2CYP19A1CYP3A4CYP2C8CYP2D6 | |
| SCHEMBL7733093 | 0.87 | SIGMAR1 (0.34) | CYP19A1CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL9180980 | 0.87 | SLC6A3 (0.40) | CYP1A2GRM2 | |
| SCHEMBL21527907 | 0.86 | CYP1A2 (0.39) | CYP1A2CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL8395944 | 0.82 | SLC6A4 (0.45) | CYP1A2ALDH1A1 | |
| SCHEMBL8020936 | 0.81 | SLC6A4 (0.48) | CYP1A2CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL8536568 | 0.81 | SLC6A4 (0.48) | CYP1A2CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL9222633 | 0.79 | HPGD (0.35) | CYP1A2CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL9562804 | 0.79 | HPGD (0.35) | CYP1A2CYP3A4CYP2C8CYP2D6CYP2C9 | |
| SCHEMBL9353022 | 0.79 | SLC6A4 (0.36) | CYP1A2 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0250505-A1 | LIQUID CRYSTAL ISOTHIOCYANATE DERIVATIVES. | MERCK PATENT GMBH (DE) | 1988-01-07 | — | — | EP | disclosed |
| WO-1987003870-A1 | LIQUID CRYSTAL ISOTHIOCYANATE DERIVATIVES | MERCK Patent Gesellschaft mit beschränkter Haftung (DE) | 1987-07-02 | — | — | WO | disclosed |