Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.48 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.48 |
| ▸ | CYP1A1 | P04798 | 5/20 | 0.46 |
| ▸ | CYP1B1 | Q16678 | 5/20 | 0.46 |
| ▸ | NQO2 | P16083 | 4/20 | 0.39 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.39 |
| ▸ | ESR1 | P03372 | 2/20 | 0.39 |
| ▸ | ABL1 | P00519 | 2/20 | 0.39 |
| ▸ | TTR | P02766 | 2/20 | 0.39 |
| ▸ | ABCB1 | P08183 | 2/20 | 0.39 |
| ▸ | ALOX5 | P09917 | 2/20 | 0.39 |
| ▸ | BCR | P11274 | 2/20 | 0.39 |
| ▸ | PTGS2 | P35354 | 2/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.39 |
| ▸ | TUBB4A | P04350 | 1/20 | 0.39 |
| ▸ | TUBB | P07437 | 1/20 | 0.39 |
| ▸ | TUBA3C | P0DPH7 | 1/20 | 0.39 |
| ▸ | AHR | P35869 | 1/20 | 0.39 |
| ▸ | TUBA1B | P68363 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL228003 | 0.84 | CYP1A1 (0.64) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL1663786 | 0.84 | ALDH1A1 (0.58) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| Water SCHEMBL28227114 | 0.82 | CYP1A1 (0.61) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| Formic Acid Methyl Ester SCHEMBL28071788 | 0.78 | CYP1A1 (0.56) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL29951799 | 0.77 | ALDH1A1 (0.50) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL378297 | 0.77 | CYP1A1 (0.58) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL5883049 | 0.77 | ALDH1A1 (0.50) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL29958196 | 0.77 | CYP1A1 (0.58) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 | |
| SCHEMBL15715521 | 0.77 | ALDH1A1 (0.36) | ALDH1A1CYP2A6PTGS2TSHRRAB9A | |
| SCHEMBL14387492 | 0.77 | ALDH1A1 (0.59) | ALDH1A1CYP2A6CYP1A1CYP1B1NQO2 |
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 |
|---|---|---|---|---|---|---|---|
| WO-2011096461-A1 | QUINOLINE DERIVATIVE | 大正製薬株式会社 (JP) | 2011-08-11 | — | — | WO | disclosed |
| EP-1937651-B1 | NNRT INHIBITORS | HOFFMANN LA ROCHE (CH) | 2008-12-24 | — | — | EP | disclosed |