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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.53 |
| ▸ | TSHR | P16473 | 7/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.50 |
| ▸ | LMNA | P02545 | 4/20 | 0.50 |
| ▸ | MEN1 | O00255 | 2/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | CES2 | O00748 | 1/20 | 0.38 |
| ▸ | CES1 | P23141 | 1/20 | 0.38 |
| ▸ | DNM1 | Q05193 | 1/20 | 0.38 |
| ▸ | SPHK1 | Q9NYA1 | 1/20 | 0.37 |
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 SCHEMBL7599758 | 0.97 | LMNA (0.56) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Heptane SCHEMBL27860580 | 0.94 | LMNA (0.53) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Cyclohexane SCHEMBL10410815 | 0.91 | SMN1; SMN2 (0.45) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL5750108 | 0.90 | SMN1; SMN2 (0.50) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL7388183 | 0.90 | SMN1; SMN2 (0.59) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL120684 | 0.89 | TSHR (0.50) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL55152 | 0.89 | TSHR (0.58) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL4330650 | 0.89 | TSHR (0.58) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL9244722 | 0.89 | TSHR (0.58) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 | |
| Hexane SCHEMBL4333874 | 0.89 | TSHR (0.58) | SMN1; SMN2TSHRALDH1A1LMNAMEN1 |
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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9770429-B2 | 4-methylsulfonyl-2-butenenitrile and its pharmaceutical use | OLATEC THERAPEUTICS LLC (US) | 2017-09-26 | — | — | US | disclosed |
| US-20170231944-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | OLATEC THERAPEUTICS, INC. | 2017-08-17 | — | — | US | disclosed |
| US-9522878-B2 | 4-methylsulfonyl-2-butenenitrile and its pharmaceutical use | OLATEC THERAPEUTICS LLC (US) | 2016-12-20 | — | — | US | disclosed |
| EP-3055286-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | Olatec Therapeutics LLC (US) | 2016-08-17 | — | — | EP | disclosed |
| US-20160207881-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | OLATEC THERAPEUTICS, INC. | 2016-07-21 | — | — | US | disclosed |
| CN-105683158-A | 4-methylsulfonyl-2-butenenitrile and its pharmaceutical use | 欧拉泰克治疗有限责任公司 | 2016-06-15 | — | — | CN | disclosed |
| WO-2015054008-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | OLATEC INDUSTRIES LLC (US) | 2015-04-16 | — | — | WO | disclosed |
| US-6692950-B1 | DNA ENCODING A PROTEIN WITH CLAVULANIC ACID DEHYDROGENASE (CAD) ACTIVITY, VECTOR COMPRISING THE DNA, AND MICROORGANISM TRANSFORMED WITH VECTOR | SMITHKLINE BEECHAM PLC (GB) | 2004-02-17 | — | — | US | disclosed |
| US-20030219867-A1 | Clavulanic acid dehydrogenase, preparation and use for the production of clavulanic acid | SMITHKLINE BEECHAM PLC | 2003-11-27 | — | — | US | disclosed |
| EP-0973724-B1 | NOVEL PROCESS FOR THE PREPARATION OF (+/-)3- (3,4-DICHLOROPHENYL)-2- DIMETHYLAMINO-2-METHYLPROPAN-1-OL OR CERICLAMINE (INN) | PARKE DAVIS (FR) | 2003-10-01 | — | — | EP | disclosed |
| WO-1998045248-A1 | NOVEL PROCESS FOR THE PREPARATION OF (+/-)3- (3,4-DICHLOROPHENYL)-2- DIMETHYLAMINO-2-METHYLPROPAN-1-OL OR CERICLAMINE (INN) | JOUVEINAL (FR) | 1998-10-15 | — | — | WO | disclosed |
| US-5750675-A | 2'-\"up\" fluorinated 2'-deoxy-arabinofuranosylpurines | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 1998-05-12 | — | — | US | disclosed |
| EP-0757681-A1 | CONDENSED HETEROCYCLIC COMPOUNDS, THEIR PRODUCTION AND USE AS GnRH ANTAGONISTS | Takeda Chemical Industries, Ltd. (JP) | 1997-02-12 | — | — | EP | disclosed |
| US-5525720-A | Synthesis of 2'-\"up\" fluorinated 2'-deoxy-arabinofuranosyl purines | SLOAN-KETTERING INSTITUTE FOR CANCER RESEARCH (US) | 1996-06-11 | — | — | US | disclosed |
| EP-0711350-A1 | CLAVULANIC ACID DEHYDROGENASE, PREPARATION AND USE FOR THE PRODUCTION OF CLAVULANIC ACID | SMITHKLINE BEECHAM PLC (GB) | 1996-05-15 | — | — | EP | disclosed |
| WO-1995029900-A1 | CONDENSED HETEROCYCLIC COMPOUNDS, THEIR PRODUCTION AND USE AS GnRH ANTAGONISTS | TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) | 1995-11-09 | — | — | WO | disclosed |
| WO-1995003416-A1 | CLAVULANIC ACID DEHYDROGENASE, PREPARATION AND USE FOR THE PRODUCTION OF CLAVULANIC ACID | SMITHKLINE BEECHAM PLC (GB) | 1995-02-02 | — | — | WO | disclosed |
| CN-1021444-C | 16, 17-Acetal substituted androstane-17 beta-carboxylic acid esters | DRACO AB (SE) | 1993-06-30 | — | — | CN | disclosed |
| CN-1060471-A | New 16, the 17-acetal replaces the preparation method of etioallocholane-17 β-ketone | DRACO AB (SE) | 1992-04-22 | — | — | CN | disclosed |
| CN-86102193-A | 16, 17-Acetal substituted androstane-17 beta-carboxylic acid esters | — | 1987-09-02 | — | — | CN | 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 (3 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-20170231944-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | NFKBIA, SUCLG1, CUTA | SMN1; SMN2 2934/4885TSHR 4377/4885ALDH1A1 736/4885 |
| US-20030219867-A1 | Clavulanic acid dehydrogenase, preparation and use for the production of clavulanic acid | DBI, BPGM, PRKCSH | SMN1; SMN2 4445/4885TSHR 4574/4885ALDH1A1 1114/4885 |
| US-20160207881-A1 | 4-METHYLSULFONYL-2-BUTENENITRILE AND ITS PHARMACEUTICAL USE | NFKBIA, SUCLG1, CUTA | SMN1; SMN2 2934/4885TSHR 4377/4885ALDH1A1 736/4885 |
“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.