Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CES1 | P23141 | 6/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.39 |
| ▸ | CTRB1 | P17538 | 1/20 | 0.37 |
| ▸ | FAAH | O00519 | 3/20 | 0.36 |
| ▸ | HDAC3 | O15379 | 3/20 | 0.36 |
| ▸ | HDAC4 | P56524 | 3/20 | 0.36 |
| ▸ | HDAC1 | Q13547 | 3/20 | 0.36 |
| ▸ | HDAC6 | Q9UBN7 | 3/20 | 0.36 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.36 |
| ▸ | CPA1 | P15085 | 1/20 | 0.36 |
| ▸ | MAOB | P27338 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| SCHEMBL28650409 | 0.91 | MMP12 (0.39) | HDAC3HDAC4HDAC1HDAC6TRPA1 | |
| SCHEMBL28929352 | 0.88 | TRPA1 (0.50) | ALDH1A1TRPA1MAOB | |
| SCHEMBL4439221 | 0.87 | MAOB (0.41) | CES1ALDH1A1CYP2C19FAAHHDAC3 | |
| SCHEMBL28654237 | 0.86 | TRPA1 (0.38) | ALDH1A1CYP2C19HDAC4HDAC6TRPA1 | |
| SCHEMBL28670280 | 0.85 | MAOB (0.43) | CES1ALDH1A1TRPA1MAOB | |
| SCHEMBL28658852 | 0.85 | TRPA1 (0.37) | CES1CYP2C19TRPA1MAOB | |
| SCHEMBL29718860 | 0.84 | MAOB (0.40) | CES1ALDH1A1MAOB | |
| SCHEMBL28656240 | 0.83 | MAOB (0.43) | MAOB | |
| SCHEMBL28653905 | 0.83 | CYP1A2 (0.38) | — | |
| SCHEMBL28664225 | 0.82 | RXRA (0.36) | ALDH1A1TRPA1 |
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 |
|---|---|---|---|---|---|---|---|
| CN-113354586-B | Preparation method of trifluoromethyl-containing pyrazolone compound | 大连理工大学 | 2022-06-10 | — | — | CN | disclosed |
| CN-113717092-A | Preparation method of trifluoromethyl-containing 3-substituted-2-indolinone compound | 美罗药业股份有限公司 | 2021-11-30 | — | — | CN | disclosed |
| CN-113354586-A | Preparation method of trifluoromethyl-containing pyrazolone compound | 大连理工大学 | 2021-09-07 | — | — | CN | disclosed |