Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.44 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 3/20 | 0.41 |
| ▸ | TSHR | P16473 | 3/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.41 |
| ▸ | CES2 | O00748 | 4/20 | 0.38 |
| ▸ | CES1 | P23141 | 4/20 | 0.38 |
| ▸ | THRB | P10828 | 2/20 | 0.37 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.37 |
| ▸ | NAAA | Q02083 | 1/20 | 0.36 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.36 |
| ▸ | HTT | P42858 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
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 SCHEMBL5733982 | 0.97 | TSHR (0.46) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Hexane SCHEMBL3513719 | 0.92 | ALDH1A1 (0.47) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Hexane SCHEMBL14895621 | 0.91 | ALDH1A1 (0.53) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Hexane SCHEMBL224276 | 0.91 | ALDH1A1 (0.53) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Hexane SCHEMBL5237862 | 0.91 | ALDH1A1 (0.53) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Hexane SCHEMBL22134480 | 0.91 | ALDH1A1 (0.53) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| 1-Pentanol SCHEMBL969990 | 0.90 | SMN1; SMN2 (0.60) | ALDH1A1SMN1; SMN2LMNATSHRMEN1 | |
| Heptane SCHEMBL21580605 | 0.89 | TSHR (0.44) | ALDH1A1LMNATSHRMEN1KMT2A | |
| Nonane SCHEMBL9452411 | 0.89 | TSHR (0.44) | ALDH1A1LMNATSHRMEN1KMT2A | |
| Octane SCHEMBL4626385 | 0.88 | TSHR (0.50) | ALDH1A1LMNATSHRMEN1KMT2A |
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 16 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103207246-B | A kind of method of use liquid chromatography for separating and determining Lurasidone and its optical isomer | 北京万全德众医药生物技术有限公司 | 2017-10-10 | — | — | CN | claimed |
| CN-110582485-B | Pyrazole derivatives as bromodomain inhibitors | 葛兰素史克知识产权第二有限公司 | 2023-10-13 | — | — | CN | disclosed |
| US-20220106324-A1 | DISPIROPYRROLIDINE DERIVATIVES | DAIICHI SANKYO COMPANY, LIMITED (JP) | 2022-04-07 | — | — | US | disclosed |
| EP-2684880-B1 | DISPIROPYRROLIDINE DERIVATIVE | DAIICHI SANKYO CO LTD (JP) | 2018-02-28 | — | — | EP | disclosed |
| US-20140121196-A1 | DISPIROPYRROLIDINE DERIVATIVES | DAIICHI SANKYO COMPANY, LIMITED (JP) | 2014-05-01 | — | — | US | disclosed |
| EP-2684880-A1 | DISPIROPYRROLIDINE DERIVATIVE | DAIICHI SANKYO COMPANY, LIMITED (JP) | 2014-01-15 | — | — | EP | disclosed |
| US-8629133-B2 | Dispiropyrrolidine derivatives | DAIICHI SANKYO COMPANY, LIMITED (JP) | 2014-01-14 | — | — | US | disclosed |
| US-20130165424-A9 | DISPIROPYRROLIDINE DERIVATIVES | DAIICHI SANKYO COMPANY, LIMITED (JP) | 2013-06-27 | — | — | US | disclosed |
| US-20120264738-A1 | DISPIROPYRROLIDINE DERIVATIVES | SUGIMOTO YUUICHI (JP) | 2012-10-18 | — | — | US | disclosed |
| EP-1724290-B1 | LIQUID COMPOSITION CONTAINING NO SOLVENT | NISSHIN SPINNING (JP) | 2009-07-08 | — | — | EP | disclosed |
| US-20070194275-A1 | Liquid composition containing no solvent | NISSHINBO INDUSTRIES, INC. (JP) | 2007-08-23 | — | — | US | disclosed |
| CN-1326848-C | Aminopyrazole derivatives | TEIKOKU HORMONE MFG CO LTD (JP) | 2007-07-18 | — | — | CN | disclosed |
| EP-1724290-A1 | LIQUID COMPOSITION CONTAINING NO SOLVENT | Nisshinbo Industries, Inc. (JP) | 2006-11-22 | — | — | EP | disclosed |
| EP-1183238-A1 | METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS | ELI LILLY AND COMPANY (US) | 2002-03-06 | — | — | EP | disclosed |
| CN-1331688-A | Aminopyridine Derivatives | TEIKOKU HORMONE MFG CO LTD (JP) | 2002-01-16 | — | — | CN | disclosed |
| WO-2000069816-A1 | METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS | ELI LILLY AND COMPANY (US) | 2000-11-23 | — | — | 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 (4 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-20120264738-A1 | DISPIROPYRROLIDINE DERIVATIVES | MDM2, TP53, TP53BP1 | ALDH1A1 1254/4885SMN1; SMN2 4677/4885LMNA 4701/4885 |
| US-20140121196-A1 | DISPIROPYRROLIDINE DERIVATIVES | MDM2, TP53, TPD52L2 | ALDH1A1 1173/4885SMN1; SMN2 4670/4885LMNA 4705/4885 |
| US-20130165424-A9 | DISPIROPYRROLIDINE DERIVATIVES | MDM2, TP53, TP53BP1 | ALDH1A1 1254/4885SMN1; SMN2 4677/4885LMNA 4701/4885 |
| US-20220106324-A1 | DISPIROPYRROLIDINE DERIVATIVES | MDM2, TP53, TP53BP1 | ALDH1A1 1254/4885SMN1; SMN2 4677/4885LMNA 4701/4885 |
“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.