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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 5/20 | 0.43 |
| ▸ | EPHX1 | P07099 | 3/20 | 0.42 |
| ▸ | ADH1B | P00325 | 2/20 | 0.42 |
| ▸ | ADH1C | P00326 | 2/20 | 0.42 |
| ▸ | ADH1A | P07327 | 2/20 | 0.42 |
| ▸ | ADH7 | P40394 | 2/20 | 0.42 |
| ▸ | ADH4 | P08319 | 1/20 | 0.42 |
| ▸ | TP53 | P04637 | 1/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | LMNA | P02545 | 2/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | FAAH | O00519 | 2/20 | 0.38 |
| ▸ | CES2 | O00748 | 1/20 | 0.36 |
| ▸ | CES1 | P23141 | 1/20 | 0.36 |
| ▸ | TRPV1 | Q8NER1 | 1/20 | 0.36 |
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 SCHEMBL28985132 | 0.91 | ADH1B (0.39) | TSHREPHX1ADH1BADH1CADH1A | |
| Hexane SCHEMBL9511144 | 0.89 | SMN1; SMN2 (0.50) | TSHREPHX1ADH1BADH1CADH1A | |
| Hexane SCHEMBL208012 | 0.89 | TP53 (0.53) | TSHREPHX1ADH1BADH1CADH1A | |
| Hexane SCHEMBL935276 | 0.86 | TSHR (0.50) | TSHREPHX1ADH1BADH1CADH1A | |
| Heptane SCHEMBL1155265 | 0.86 | TSHR (0.53) | TSHREPHX1ADH1BADH1CADH1A | |
| Heptane SCHEMBL29108016 | 0.83 | TSHR (0.50) | TSHREPHX1ADH1BADH1CADH1A | |
| Heptane SCHEMBL14054407 | 0.83 | TSHR (0.50) | TSHREPHX1ADH1BADH1CADH1A | |
| Hexane SCHEMBL2439199 | 0.83 | — | — | |
| Diethylamine SCHEMBL2588947 | 0.83 | — | — | |
| Hexane SCHEMBL30665128 | 0.83 | TSHR (0.53) | TSHREPHX1ADH1BADH1CADH1A |
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-113607863-B | High performance liquid chromatography detection method for taltirelin related substances | 成都简则医药技术有限公司 | 2023-03-14 | — | — | CN | disclosed |
| CN-113607863-A | High performance liquid chromatography detection method for taltirelin related substances | 成都简则医药技术有限公司 | 2021-11-05 | — | — | CN | disclosed |