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 | |
|---|---|---|---|---|
| ▸ | TP53 | P04637 | 1/20 | 0.57 |
| ▸ | TSHR | P16473 | 5/20 | 0.56 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.50 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.44 |
| ▸ | LMNA | P02545 | 3/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | GLA | P06280 | 1/20 | 0.42 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.40 |
| ▸ | FAAH | O00519 | 1/20 | 0.40 |
| ▸ | EPHX1 | P07099 | 3/20 | 0.39 |
| ▸ | ADH1B | P00325 | 1/20 | 0.39 |
| ▸ | ADH1C | P00326 | 1/20 | 0.39 |
| ▸ | ADH1A | P07327 | 1/20 | 0.39 |
| ▸ | ADH4 | P08319 | 1/20 | 0.39 |
| ▸ | ADH7 | P40394 | 1/20 | 0.39 |
| ▸ | CES2 | O00748 | 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 | |
|---|---|---|---|---|
| Hexane SCHEMBL935276 | 0.94 | TSHR (0.50) | TP53TSHRALDH1A1THRBSMN1; SMN2 | |
| Hexane SCHEMBL373706 | 0.93 | TP53 (0.67) | TP53TSHRALDH1A1THRBSMN1; SMN2 | |
| Hexane SCHEMBL27802092 | 0.91 | TSHR (0.48) | TP53TSHRALDH1A1THRBSMN1; SMN2 | |
| Heptane SCHEMBL14054407 | 0.91 | TSHR (0.50) | TP53TSHRALDH1A1THRBSMN1; SMN2 | |
| Hexane SCHEMBL208012 | 0.90 | TP53 (0.53) | TP53TSHRALDH1A1THRBSMN1; SMN2 | |
| Heptane SCHEMBL5948790 | 0.89 | TSHR (0.61) | TP53TSHRALDH1A1THRBLMNA | |
| Undecane SCHEMBL27662245 | 0.89 | TSHR (0.61) | TP53TSHRALDH1A1THRBLMNA | |
| Octane SCHEMBL5948730 | 0.89 | TSHR (0.61) | TP53TSHRALDH1A1THRBLMNA | |
| Hexadecane SCHEMBL634046 | 0.89 | TSHR (0.61) | TP53TSHRALDH1A1THRBLMNA | |
| Dodecane SCHEMBL28187764 | 0.89 | TSHR (0.61) | TP53TSHRALDH1A1THRBLMNA |
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 12 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110554099-A | Method for analyzing impurity C, impurity D and enantiomer in palonosetron hydrochloride injection or bulk drug | WUXI KAIFU PHARMACEUTICAL CO LTD | 2019-12-10 | — | — | CN | claimed |
| CN-118032989-A | Method for measuring enantiomer of ethazocine hydrobromide | 合肥亿帆生物制药有限公司 | 2024-05-14 | — | — | CN | disclosed |
| CN-118032989-A | Method for measuring enantiomer of ethazocine hydrobromide | 合肥亿帆生物制药有限公司 | 2024-05-14 | — | — | CN | disclosed |
| CN-111323529-B | Method for separating and measuring dextromethorphan and levomethaphen by liquid chromatography | 广东华南药业集团有限公司 | 2023-08-25 | — | — | CN | disclosed |
| CN-111323529-A | Method for separating and measuring dextromethorphan and levomethorphan by liquid chromatography | 广东华南药业集团有限公司 | 2020-06-23 | — | — | CN | disclosed |
| CN-110554099-A | Method for analyzing impurity C, impurity D and enantiomer in palonosetron hydrochloride injection or bulk drug | WUXI KAIFU PHARMACEUTICAL CO LTD | 2019-12-10 | — | — | CN | disclosed |
| CN-110554099-A | Method for analyzing impurity C, impurity D and enantiomer in palonosetron hydrochloride injection or bulk drug | WUXI KAIFU PHARMACEUTICAL CO LTD | 2019-12-10 | — | — | CN | disclosed |
| EP-1233959-B1 | HETEROCYCLO-ALKYLSULFONYL PYRAZOLE DERIVATIVES AS ANTI-INFLAMMATORY/ANALGESIC AGENTS | PFIZER PROD INC (US) | 2005-03-16 | — | — | EP | disclosed |
| US-20030236258-A1 | Heterocyclo-alkylsulfonyl pyrazole derivatives as anti-inflammatory/analgesic agents | PFIZER INC. | 2003-12-25 | — | — | US | disclosed |
| US-6531492-B1 | Heterocyclo-alkylsulfonyl pyrazole derivatives as anti-inflammatory/analgesic agents | PFIZER INC. | 2003-03-11 | — | — | US | disclosed |
| EP-1233959-A1 | HETEROCYCLO-ALKYLSULFONYL PYRAZOLE DERIVATIVES AS ANTI-INFLAMMATORY/ANALGESIC AGENTS | Pfizer Products Inc. (US) | 2002-08-28 | — | — | EP | disclosed |
| WO-2001040216-A1 | HETEROCYCLO-ALKYLSULFONYL PYRAZOLE DERIVATIVES AS ANTI-INFLAMMATORY/ANALGESIC AGENTS | PFIZER PRODUCTS INC. (US) | 2001-06-07 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20030236258-A1 | Heterocyclo-alkylsulfonyl pyrazole derivatives as anti-inflammatory/analgesic agents | PTGS1, SULT2A1, PTGES3 | TP53 418/4885TSHR 3246/4885ALDH1A1 211/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.