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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 4/20 | 0.43 |
| ▸ | TP53 | P04637 | 2/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 4/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | MEN1 | O00255 | 2/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | SPHK1 | Q9NYA1 | 2/20 | 0.38 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.35 |
| ▸ | ADH1B | P00325 | 1/20 | 0.35 |
| ▸ | ADH1C | P00326 | 1/20 | 0.35 |
| ▸ | ADH1A | P07327 | 1/20 | 0.35 |
| ▸ | ADH4 | P08319 | 1/20 | 0.35 |
| ▸ | ADH7 | P40394 | 1/20 | 0.35 |
| ▸ | FAAH | O00519 | 1/20 | 0.35 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.35 |
| ▸ | GMNN | O75496 | 1/20 | 0.35 |
| ▸ | POLB | P06746 | 1/20 | 0.35 |
| ▸ | THPO | P40225 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Pentane SCHEMBL28094240 | 0.95 | TSHR (0.43) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL602813 | 0.95 | TSHR (0.48) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Heptane SCHEMBL1920062 | 0.92 | TSHR (0.46) | TSHRTP53LMNAALDH1A1MEN1 | |
| Hexane SCHEMBL28417852 | 0.92 | TSHR (0.46) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL28985132 | 0.91 | ADH1B (0.39) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL28467273 | 0.90 | ALDH1A1 (0.52) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Diethylamine SCHEMBL7213844 | 0.89 | TP53 (0.53) | TSHRTP53LMNAALDH1A1MEN1 | |
| Hexane SCHEMBL208012 | 0.89 | TP53 (0.53) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL28226747 | 0.87 | TDP1 (0.50) | TSHRTP53SMN1; SMN2LMNAALDH1A1 | |
| Hexane SCHEMBL935276 | 0.86 | TSHR (0.50) | TSHRTP53SMN1; SMN2LMNAALDH1A1 |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106008556-B | Yi Dushaban and its isomers separation method | 科贝源(北京)生物医药科技有限公司 | 2018-03-30 | — | — | CN | claimed |
| CN-106008556-A | Separation method of edoxaban and isomers thereof | 科贝源(北京)生物医药科技有限公司 | 2016-10-12 | — | — | CN | claimed |
| US-20210123080-A1 | METHOD FOR BIOCATALYTIC SYNTHESIS OF SITAGLIPTIN AND INTERMEDIATE THEREOF | CHINA FORTUNE WAY COMPANY (CN) | 2021-04-29 | — | — | US | disclosed |
| CN-106008556-B | Yi Dushaban and its isomers separation method | 科贝源(北京)生物医药科技有限公司 | 2018-03-30 | — | — | CN | disclosed |
| CN-106008556-A | Separation method of edoxaban and isomers thereof | 科贝源(北京)生物医药科技有限公司 | 2016-10-12 | — | — | CN | disclosed |
| CN-102146044-B | Preparation method of propranolol hydrochloride single enantiomers | WANG RONG | 2013-04-10 | — | — | CN | disclosed |
| US-8022208-B2 | Benzene derivative or salt thereof | ASTELLAS PHARMA INC. (JP) | 2011-09-20 | — | — | US | disclosed |
| CN-102146044-A | Preparation method of propranolol hydrochloride single enantiomers | RONG WANG | 2011-08-10 | — | — | CN | disclosed |
| US-20090054352-A1 | BENZENE DERIVATIVE OR SALT THEREOF | ASTELLAS PHARMA INC. (JP) | 2009-02-26 | — | — | US | disclosed |
| EP-1947086-A1 | BENZENE DERIVATIVE OR SALT THEREOF | Astellas Pharma Inc. (JP) | 2008-07-23 | — | — | EP | 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 (2 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-20210123080-A1 | METHOD FOR BIOCATALYTIC SYNTHESIS OF SITAGLIPTIN AND INTERMEDIATE THEREOF | DPP4, SI, DPP9 | TSHR 3707/4885TP53 2555/4885SMN1; SMN2 2186/4885 |
| US-20090054352-A1 | BENZENE DERIVATIVE OR SALT THEREOF | F12, F2, SERPINC1 | TSHR 2071/4885TP53 1323/4885SMN1; SMN2 4094/4885 |
“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.