Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.79 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.73 |
| ▸ | TSHR | P16473 | 4/20 | 0.69 |
| ▸ | MEN1 | O00255 | 3/20 | 0.69 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.69 |
| ▸ | LMNA | P02545 | 2/20 | 0.69 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.69 |
| ▸ | THRB | P10828 | 2/20 | 0.47 |
| ▸ | DNM1 | Q05193 | 5/20 | 0.42 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.42 |
| ▸ | HTT | P42858 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| Octane SCHEMBL29017496 | 0.97 | ALDH1A1 (0.75) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Hexane SCHEMBL11160736 | 0.96 | ALDH1A1 (0.85) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL28714353 | 0.96 | ALDH1A1 (0.85) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Hexane SCHEMBL27975769 | 0.96 | ALDH1A1 (0.85) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL2167548 | 0.96 | — | — | |
| Butyl Alcohol SCHEMBL396093 | 0.93 | ALDH1A1 (0.79) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Hexane SCHEMBL27726483 | 0.93 | ALDH1A1 (0.79) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL19808779 | 0.93 | ALDH1A1 (0.79) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL10837946 | 0.93 | ALDH1A1 (0.92) | ALDH1A1SMN1; SMN2TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL92734 | 0.93 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108892698-B | Method for separating compounds in fructus aurantii by using high-speed counter-current chromatography | 湖南农业大学 | 2021-12-31 | — | — | CN | disclosed |