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 | |
|---|---|---|---|---|
| ▸ | ADH1B | P00325 | 3/20 | 0.39 |
| ▸ | ADH1C | P00326 | 3/20 | 0.39 |
| ▸ | ADH1A | P07327 | 3/20 | 0.39 |
| ▸ | ADH7 | P40394 | 3/20 | 0.39 |
| ▸ | ADH4 | P08319 | 2/20 | 0.39 |
| ▸ | TRPA1 | O75762 | 1/20 | 0.38 |
| ▸ | DDAH1 | O94760 | 1/20 | 0.38 |
| ▸ | GAPDH | P04406 | 1/20 | 0.38 |
| ▸ | MAPT | P10636 | 1/20 | 0.38 |
| ▸ | TSHR | P16473 | 2/20 | 0.37 |
| ▸ | EPHX1 | P07099 | 2/20 | 0.37 |
| ▸ | MEN1 | O00255 | 2/20 | 0.35 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.35 |
| ▸ | FAAH | O00519 | 1/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
| ▸ | TP53 | P04637 | 1/20 | 0.35 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.35 |
| ▸ | PSMD14 | O00487 | 2/20 | 0.34 |
| ▸ | PLA2G1B | P04054 | 2/20 | 0.34 |
| ▸ | MMP2 | P08253 | 2/20 | 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 | |
|---|---|---|---|---|
| Hexane SCHEMBL2397294 | 0.91 | TSHR (0.43) | ADH1BADH1CADH1AADH7ADH4 | |
| Hexane SCHEMBL28985133 | 0.91 | TSHR (0.43) | ADH1BADH1CADH1AADH7ADH4 | |
| Pentane SCHEMBL28094240 | 0.86 | TSHR (0.43) | TSHRMEN1KMT2ATP53SMN1; SMN2 | |
| Hexane SCHEMBL602813 | 0.86 | TSHR (0.48) | ADH1BADH1CADH1AADH7ADH4 | |
| Hexane SCHEMBL720450 | 0.86 | TRPA1 (0.46) | ADH1BADH1CADH1AADH7ADH4 | |
| Hexane SCHEMBL28417852 | 0.84 | TSHR (0.46) | ADH1BADH1CADH1AADH7ADH4 | |
| Heptane SCHEMBL5203374 | 0.84 | TSHR (0.48) | ADH1BADH1CADH1AADH7ADH4 | |
| Heptane SCHEMBL1920062 | 0.84 | TSHR (0.46) | ADH1BADH1CADH1AADH7ADH4 | |
| Hexane SCHEMBL28467273 | 0.82 | ALDH1A1 (0.52) | ADH1BADH1CADH1AADH7ADH4 | |
| Hexane SCHEMBL208012 | 0.81 | TP53 (0.53) | ADH1BADH1CADH1AADH7ADH4 |
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 |