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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.55 |
| ▸ | CES2 | O00748 | 5/20 | 0.48 |
| ▸ | CES1 | P23141 | 5/20 | 0.48 |
| ▸ | TSHR | P16473 | 4/20 | 0.42 |
| ▸ | THRB | P10828 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.39 |
| ▸ | LMNA | P02545 | 2/20 | 0.38 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.38 |
| ▸ | MEN1 | O00255 | 1/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.38 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.38 |
| ▸ | GPR84 | Q9NQS5 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| Heptane SCHEMBL27357041 | 0.85 | ALDH1A1 (0.59) | ALDH1A1CES2CES1TSHRTHRB | |
| Hexane SCHEMBL27687689 | 0.84 | ALDH1A1 (0.57) | ALDH1A1CES2CES1TSHRTHRB | |
| Hexane SCHEMBL10491880 | 0.84 | ALDH1A1 (0.57) | ALDH1A1CES2CES1TSHRTHRB | |
| Dodecane SCHEMBL28302235 | 0.84 | ALDH1A1 (0.65) | ALDH1A1CES2CES1TSHRTHRB | |
| Heptane SCHEMBL27342931 | 0.82 | ALDH1A1 (0.56) | ALDH1A1CES2CES1TSHRTHRB | |
| Octane SCHEMBL8954452 | 0.81 | ALDH1A1 (0.62) | ALDH1A1CES2CES1TSHRTHRB | |
| Hexadecane SCHEMBL380459 | 0.81 | ALDH1A1 (0.62) | ALDH1A1CES2CES1TSHRTHRB | |
| Nitric Acid SCHEMBL27389558 | 0.81 | ALDH1A1 (0.62) | ALDH1A1CES2CES1TSHRTHRB | |
| Nonane SCHEMBL27883833 | 0.81 | ALDH1A1 (0.62) | ALDH1A1CES2CES1TSHRTHRB | |
| Octane SCHEMBL9793297 | 0.81 | ALDH1A1 (0.62) | ALDH1A1CES2CES1TSHRTHRB |
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-113816817-B | High-efficiency conversion and high-purity monomer preparation method of sesquiterpene isomer derivative and application of sesquiterpene isomer derivative in antitumor drugs | 山东大学 | 2022-09-16 | — | — | CN | claimed |
| CN-113816817-A | High-efficiency conversion and high-purity monomer preparation method of sesquiterpene isomer derivative and application of sesquiterpene isomer derivative in antitumor drugs | 山东大学 | 2021-12-21 | — | — | CN | claimed |
| CN-113816817-B | High-efficiency conversion and high-purity monomer preparation method of sesquiterpene isomer derivative and application of sesquiterpene isomer derivative in antitumor drugs | 山东大学 | 2022-09-16 | — | — | CN | disclosed |
| CN-113816817-A | High-efficiency conversion and high-purity monomer preparation method of sesquiterpene isomer derivative and application of sesquiterpene isomer derivative in antitumor drugs | 山东大学 | 2021-12-21 | — | — | CN | disclosed |