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 | |
|---|---|---|---|---|
| ▸ | EPHX1 | P07099 | 3/20 | 0.50 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.50 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.48 |
| ▸ | PPARG | P37231 | 7/20 | 0.48 |
| ▸ | PPARD | Q03181 | 7/20 | 0.48 |
| ▸ | PPARA | Q07869 | 7/20 | 0.48 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.48 |
| ▸ | TSHR | P16473 | 4/20 | 0.48 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.48 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.48 |
| ▸ | TLR2 | O60603 | 2/20 | 0.48 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.48 |
| ▸ | FABP4 | P15090 | 2/20 | 0.48 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.48 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.48 |
| ▸ | MEN1 | O00255 | 1/20 | 0.48 |
| ▸ | ESR1 | P03372 | 1/20 | 0.48 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.48 |
| ▸ | PDE4A | P27815 | 1/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.48 |
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 SCHEMBL27816104 | 0.97 | AKR1B1 (0.52) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Decane SCHEMBL14150227 | 0.94 | EPHX1 (0.56) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Tetradecane SCHEMBL14150228 | 0.94 | EPHX1 (0.56) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Octane SCHEMBL4939049 | 0.94 | EPHX1 (0.56) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Heptane SCHEMBL4787327 | 0.94 | EPHX1 (0.56) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Hexanoate SCHEMBL27971559 | 0.85 | AKR1B1 (0.76) | AKR1B1GPR84PPARGPPARDPPARA | |
| Tetrabuthylammonium SCHEMBL28191475 | 0.85 | SLC22A1 (0.57) | EPHX1AKR1B1GPR84PPARGPPARD | |
| Butane SCHEMBL15203618 | 0.84 | — | — | |
| Hexane SCHEMBL9670901 | 0.84 | AKR1B1 (0.65) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL28959795 | 0.84 | AKR1B1 (0.65) | AKR1B1GPR84PPARGPPARDPPARA |
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-111471599-A | Biodiesel and preparation process thereof | 上海聚茂塑胶制品有限公司 | 2020-07-31 | — | — | CN | disclosed |