Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2A6 | P11509 | 1/20 | 0.75 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.61 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.52 |
| ▸ | NCF1 | P14598 | 2/20 | 0.44 |
| ▸ | F12 | P00748 | 1/20 | 0.44 |
| ▸ | PLAU | P00749 | 1/20 | 0.44 |
| ▸ | NOS3 | P29474 | 1/20 | 0.44 |
| ▸ | NOS1 | P29475 | 1/20 | 0.44 |
| ▸ | NOS2 | P35228 | 1/20 | 0.44 |
| ▸ | BACE1 | P56817 | 1/20 | 0.44 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | MAPT | P10636 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.42 |
| ▸ | GPR3 | P46089 | 1/20 | 0.41 |
| ▸ | NPC1 | O15118 | 1/20 | 0.40 |
| ▸ | POLB | P06746 | 1/20 | 0.40 |
| ▸ | RAB9A | P51151 | 1/20 | 0.40 |
| ▸ | CCR1 | P32246 | 2/20 | 0.40 |
| ▸ | CCR8 | P51685 | 2/20 | 0.40 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL70488 | 0.87 | CYP2A6 (1.00) | CYP2A6ALDH1A1CYP3A4NCF1F12 | |
| Hydrochloric Acid SCHEMBL29827768 | 0.85 | CYP2A6 (0.95) | CYP2A6ALDH1A1CYP3A4NCF1F12 | |
| Hydrochloric Acid SCHEMBL2830989 | 0.85 | CYP2A6 (0.95) | CYP2A6ALDH1A1CYP3A4NCF1F12 | |
| Iodide SCHEMBL27536286 | 0.85 | CYP2A6 (0.95) | CYP2A6ALDH1A1CYP3A4NCF1F12 | |
| Phenanthrene SCHEMBL28062390 | 0.81 | ALDH1A1 (0.77) | CYP2A6ALDH1A1CYP3A4KDM4EMAPT | |
| Triphenylene SCHEMBL28084439 | 0.80 | ALDH1A1 (0.85) | ALDH1A1CYP3A4NCF1KDM4EMAPT | |
| Quinoline SCHEMBL29892404 | 0.80 | ALDH1A1 (0.94) | CYP2A6ALDH1A1CYP3A4KDM4EMAPT | |
| Quinoline SCHEMBL28328160 | 0.80 | ALDH1A1 (0.94) | CYP2A6ALDH1A1CYP3A4KDM4EMAPT | |
| Quinoline SCHEMBL11393383 | 0.80 | ALDH1A1 (0.63) | CYP2A6ALDH1A1CYP3A4NCF1KDM4E | |
| Quinoline SCHEMBL28269722 | 0.80 | ALDH1A1 (0.63) | CYP2A6ALDH1A1CYP3A4KDM4EMAPT |
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 |
|---|---|---|---|---|---|---|---|
| CN-108822135-A | A kind of synthetic method of the cyclosubstituted thieno of azepine [3,2-d] thiazole and its derivative | 湘潭大学 | 2018-11-16 | — | — | CN | disclosed |
| CN-102164849-B | Heterogeneous hydrogen-catalyst reactor | 辉光能源公司 | 2016-11-09 | — | — | CN | disclosed |