Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | ESR1 known ✓ | P03372 | 1/20 | 0.58 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.61 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.58 |
| ▸ | PPARG | P37231 | 7/20 | 0.58 |
| ▸ | PPARD | Q03181 | 7/20 | 0.58 |
| ▸ | PPARA | Q07869 | 7/20 | 0.58 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.58 |
| ▸ | TSHR | P16473 | 5/20 | 0.58 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.58 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.58 |
| ▸ | TLR2 | O60603 | 2/20 | 0.58 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.58 |
| ▸ | FABP4 | P15090 | 2/20 | 0.58 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.58 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.58 |
| ▸ | MEN1 | O00255 | 1/20 | 0.58 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.58 |
| ▸ | PDE4A | P27815 | 1/20 | 0.58 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.58 |
| ▸ | PDE3A | Q14432 | 1/20 | 0.58 |
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 SCHEMBL7487073 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL7487068 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6752098 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL18060000 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL9998744 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL8125919 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6562722 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL10688418 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6982515 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6982516 | 1.00 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA |
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 1968 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108181407-B | Method for detecting impurity F in ibuprofen raw material | 扬子江药业集团南京海陵药业有限公司 | 2021-01-19 | — | — | CN | claimed |
| EP-2987799-B1 | ESTER DERIVATIVE OF 7-ALPHA-[9-(4,4,5,5,5-PENTAFLUOROPENTYLSULPHINYL)NONYL]OESTRA-1,3,5(10)-TRIENE-3,17BETA-DIOL HAVING ANTITUMOUR ACTIVITY AND PREPARATION METHOD THEREOF | XIAN LIBANG PHARMACEUTICAL TECH CO LTD (CN) | 2020-04-08 | — | — | EP | claimed |
| CN-107011308-B | The method of polymethoxyflavone class compound is isolated and purified from bowl mandarin orange fruit | 浙江大学 | 2019-09-13 | — | — | CN | claimed |
| CN-109718574-A | A method of target component in orientation fast enriching Chinese medicine especially mulberry leaf | 山东省中医药研究院 | 2019-05-07 | — | — | CN | claimed |
| CN-109718291-A | A method of target component in orientation fast enriching Chinese medicine especially evodia rutaecarpa | 山东省中医药研究院 | 2019-05-07 | — | — | CN | claimed |
| CN-109342636-A | A kind of FUFANG XUELIAN JIAONANG identification method | 国药集团新疆制药有限公司 | 2019-02-15 | — | — | CN | claimed |
| CN-108802240-A | The extraction of cannabinoid compound and detection method in hair | 广州正孚检测技术有限公司 | 2018-11-13 | — | — | CN | claimed |
| CN-108671001-A | Folium artemisiae argyi charcoal and preparation method and detection method thereof | 成都中医药大学华神药业有限责任公司 | 2018-10-19 | — | — | CN | claimed |
| CN-105136918-B | 3-nitropropionic acid efficient liquid phase chromatographic analysis detection method in a kind of food | 广州市谱尼测试技术有限公司 | 2018-08-24 | — | — | CN | claimed |
| CN-108181407-A | A kind of detection method of brufen raw material impurity F | 扬子江药业集团南京海陵药业有限公司 | 2018-06-19 | — | — | CN | claimed |
| CN-101422563-B | Traditional Chinese medicine composition for treating wean sphagitis and preparation method and quality control method thereof | BEIJING ASIA EAST BIO PHARM CO | 2013-06-26 | — | — | CN | claimed |
| CN-102634552-A | Synthesis method of natural alpha-tocopherol acetate | XI AN HEALTHFUL BIOTECHNOLOGY CO LTD | 2012-08-15 | — | — | CN | claimed |
| CN-102391092-A | Method for preparing high-purity coenzyme Q10 in large scale | HANGZHOU HUADONG MEDICINE GROUP KANGRUN PHARMACEUTICAL CO LTD | 2012-03-28 | — | — | CN | claimed |
| CN-101361869-B | Quality control method of tables for treating asthma | GUANGZHOU ZHONGYI PHARMACEUTICAL CO LTD | 2011-10-05 | — | — | CN | claimed |
| CN-1944425-B | High effective simultaneous clean extraction of high purity solanesol and nicotine | HUAJIAN BIOLOG ENGINEERING CO LTD SANMING CITY | 2010-09-01 | — | — | CN | claimed |
| CN-101422563-A | Traditional Chinese medicine composition for treating wean sphagitis and preparation method and quality control method thereof | BEIJING ASIA EAST BIO PHARM CO (CN) | 2009-05-06 | — | — | CN | claimed |
| JP-2006502081-A | — | — | 2006-01-19 | — | — | JP | claimed |
| EP-1465611-A2 | COMPOSITION, SYNTHESIS AND THERAPEUTIC APPLICATIONS OF POLYAMINES | Murphy, Michael A. (US) | 2004-10-13 | — | — | EP | claimed |
| WO-2003051348-A2 | COMPOSITION, SYNTHESIS AND THERAPEUTIC APPLICATIONS OF POLYAMINES | MURPHY MICHAEL A (US) | 2003-06-26 | — | — | WO | claimed |
| CN-2065910-U | HYGIENE HEALTH TOY | GUO MAOCHUN (CN) | 1990-11-21 | — | — | CN | claimed |