Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Hexane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 4/20 | 0.46 |
| ▸ | TP53 | P04637 | 1/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.41 |
| ▸ | SPHK1 | Q9NYA1 | 1/20 | 0.39 |
| ▸ | THRB | P10828 | 1/20 | 0.37 |
| ▸ | MEN1 | O00255 | 3/20 | 0.37 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.37 |
| ▸ | ADH1B | P00325 | 1/20 | 0.37 |
| ▸ | ADH1C | P00326 | 1/20 | 0.37 |
| ▸ | ADH1A | P07327 | 1/20 | 0.37 |
| ▸ | ADH4 | P08319 | 1/20 | 0.37 |
| ▸ | ADH7 | P40394 | 1/20 | 0.37 |
| ▸ | FAAH | O00519 | 1/20 | 0.37 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.37 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.36 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.36 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.35 |
| ▸ | DDAH1 | O94760 | 1/20 | 0.35 |
| ▸ | GAPDH | P04406 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL602813 | 0.97 | TSHR (0.48) | TSHRTP53ALDH1A1SPHK1THRB | |
| Heptane SCHEMBL1920062 | 0.94 | TSHR (0.46) | TSHRTP53ALDH1A1SPHK1THRB | |
| Hexane SCHEMBL2397294 | 0.92 | TSHR (0.43) | TSHRTP53ALDH1A1SPHK1MEN1 | |
| Hexane SCHEMBL28968246 | 0.89 | TSHR (0.37) | TSHRTP53ALDH1A1SPHK1MEN1 | |
| Diethylamine SCHEMBL20400239 | 0.88 | TP53 (0.57) | TSHRTP53ALDH1A1MEN1KMT2A | |
| Hexane SCHEMBL6168142 | 0.88 | TP53 (0.57) | TSHRTP53ALDH1A1THRBMEN1 | |
| Hexane SCHEMBL28467273 | 0.87 | ALDH1A1 (0.52) | TSHRTP53ALDH1A1SPHK1MEN1 | |
| Pentane SCHEMBL28094240 | 0.86 | TSHR (0.43) | TSHRTP53ALDH1A1SPHK1MEN1 | |
| Hexane SCHEMBL2687900 | 0.85 | TSHR (0.50) | TSHRALDH1A1SPHK1THRBMEN1 | |
| Diethylamine SCHEMBL743633 | 0.85 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-112305107-A | Apremilast composition of phosphodiesterase-4 inhibitor and quality detection method | 杭州朱养心药业有限公司 | 2021-02-02 | — | — | CN | claimed |
| CN-115791995-A | Detection method of esomeprazole sodium isomer for injection | 宜昌东阳光长江药业股份有限公司 | 2023-03-14 | — | — | CN | disclosed |
| CN-112305107-A | Apremilast composition of phosphodiesterase-4 inhibitor and quality detection method | 杭州朱养心药业有限公司 | 2021-02-02 | — | — | CN | disclosed |
| CN-111253316-A | Preparation method of dexmedetomidine hydrochloride | 陕西博森生物制药股份集团有限公司 | 2020-06-09 | — | — | CN | disclosed |