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 | 0.67 |
| ▸ | TSHR | P16473 | 6/20 | 0.62 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.56 |
| ▸ | THRB | P10828 | 1/20 | 0.54 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.47 |
| ▸ | GLA | P06280 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 2/20 | 0.46 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.44 |
| ▸ | EPHX1 | P07099 | 2/20 | 0.43 |
| ▸ | ADH1B | P00325 | 1/20 | 0.43 |
| ▸ | ADH1C | P00326 | 1/20 | 0.43 |
| ▸ | ADH1A | P07327 | 1/20 | 0.43 |
| ▸ | ADH4 | P08319 | 1/20 | 0.43 |
| ▸ | ADH7 | P40394 | 1/20 | 0.43 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.41 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | DNM1 | Q05193 | 2/20 | 0.39 |
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 | |
|---|---|---|---|---|
| Diethylamine SCHEMBL634116 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Undecane SCHEMBL27662245 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Hexane SCHEMBL27867939 | 0.96 | TP53 (0.61) | TP53TSHRALDH1A1THRBCYP2C19 | |
| Dodecane SCHEMBL28187764 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Heptane SCHEMBL5948790 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Octane SCHEMBL5948730 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Hexadecane SCHEMBL634046 | 0.96 | TSHR (0.61) | TP53TSHRALDH1A1THRBMEN1 | |
| Hexane SCHEMBL27824585 | 0.96 | TP53 (0.61) | TP53TSHRALDH1A1THRBCYP2C19 | |
| Hexane SCHEMBL6168142 | 0.93 | TP53 (0.57) | TP53TSHRALDH1A1THRBCYP2C19 | |
| Pentane SCHEMBL5948901 | 0.92 | TP53 (0.67) | TP53TSHRALDH1A1THRBCYP2C19 |
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 135 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-114674940-A | Method for determining and analyzing content of chiral isomer in epichlorohydrin | 上海奥博生物医药技术有限公司 | 2022-06-28 | — | — | CN | claimed |
| CN-103018350-B | High performance liquid chromatography separation method of paroxol cis and trans isomers | CSPC ZHONGQI PHARMACEUTICAL TECHNOLOGY SHIJIAZHUANG CO LTD | 2014-06-25 | — | — | CN | claimed |
| CN-103018350-A | High performance liquid chromatography separation method of paroxol cis and trans isomers | CSPC ZHONGQI PHARMACEUTICAL TECHNOLOGY SHIJIAZHUANG CO LTD | 2013-04-03 | — | — | CN | claimed |
| CN-114773403-B | Synthesis method of tri (dialkylamino) cyclopentadienyl metal complex | 苏州欣诺科生物科技有限公司 | 2024-01-05 | — | — | CN | disclosed |
| EP-3998260-B1 | SGC STIMULATORS | CYCLERION THERAPEUTICS INC (US) | 2023-11-01 | — | — | EP | disclosed |
| WO-2023125918-A1 | DNA POLYMERASE THETA INHIBITOR AND USE THEREOF | 上海湃隆生物科技有限公司 | 2023-07-06 | — | — | WO | disclosed |
| US-20230106002-A1 | sGC STIMULATORS | IRONWOOD PHARMACEUTICALS, INC. | 2023-04-06 | — | — | US | disclosed |
| CN-115656383-A | Method for detecting alpha-phenylpiperidine-2-acetamide enantiomer | 武汉海特生物创新医药研究有限公司 | 2023-01-31 | — | — | CN | disclosed |
| CN-111518108-B | Complete synthesis method of optically pure tetrandrine | 浙江金华康恩贝生物制药有限公司 | 2022-11-29 | — | — | CN | disclosed |
| CN-114773403-A | Synthesis method of tri (dialkylamino) cyclopentadienyl metal complex | 苏州欣诺科生物科技有限公司 | 2022-07-22 | — | — | CN | disclosed |
| CN-114674940-A | Method for determining and analyzing content of chiral isomer in epichlorohydrin | 上海奥博生物医药技术有限公司 | 2022-06-28 | — | — | CN | disclosed |
| US-4668791-A | HYPOTENSIVE, ALDEHYDES | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1987-05-26 | — | — | US | disclosed |
| US-4579950-A | HYPOTENSIVE AGENTS | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1986-04-01 | — | — | US | disclosed |
| US-4577026-A | HYPOTENSIVE AGENTS | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1986-03-18 | — | — | US | disclosed |
| US-4569998-A | HYPOTENSIVE AGENTS | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1986-02-11 | — | — | US | disclosed |
| US-4521537-A | ANALGESICS | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1985-06-04 | — | — | US | disclosed |
| US-4472580-A | Spiro (2H-1,4-benzodioxepin-3 (5H)4-piperidine and -3-pyrrolidine) compounds and their use as anti-hypertensive agents | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1984-09-18 | — | — | US | disclosed |
| EP-0103961-A1 | Allyloxy- and allylthio-2,3,4,5-tetrahydro-1H-3-benzazepines | SMITHKLINE BECKMAN CORPORATION (US) | 1984-03-28 | — | — | EP | disclosed |
| EP-0102034-A1 | Spiro(2H-1,4-benzodioxepin-3(5H)4'-piperidine and 3'-pyrrolidino) compounds, a process for preparing the same and their use as medicaments | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1984-03-07 | — | — | EP | disclosed |
| US-4405631-A | Spiro[2H-1,4-benzodioxepin-3(5H)4'-piperidine and -3'pyrrolidine] compounds and their use as antihypertensive agents | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1983-09-20 | — | — | US | 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-20230106002-A1 | sGC STIMULATORS | PTGIS, CGAS, GUCY1A1 | TP53 4691/4885TSHR 1687/4885ALDH1A1 1529/4885 |
“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.