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 | 0.46 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.48 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.46 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.46 |
| ▸ | PPARG | P37231 | 7/20 | 0.46 |
| ▸ | PPARD | Q03181 | 7/20 | 0.46 |
| ▸ | PPARA | Q07869 | 7/20 | 0.46 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.46 |
| ▸ | TSHR | P16473 | 4/20 | 0.46 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.46 |
| ▸ | TLR2 | O60603 | 2/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.46 |
| ▸ | FABP4 | P15090 | 2/20 | 0.46 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.46 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.46 |
| ▸ | MEN1 | O00255 | 1/20 | 0.46 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.46 |
| ▸ | PDE4A | P27815 | 1/20 | 0.46 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL5870799 | 0.88 | — | — | |
| Acetic Acid SCHEMBL5819597 | 0.88 | FFAR3 (0.50) | ALDH1A1TDP1KMT2AHSD17B10 | |
| Acetic Acid SCHEMBL4574765 | 0.85 | FFAR3 (0.47) | ALDH1A1TDP1KMT2AHSD17B10 | |
| Hexane SCHEMBL10688418 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6562722 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL18060000 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL8125919 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL6982515 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL9998744 | 0.85 | AKR1B1 (0.61) | AKR1B1GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL7487068 | 0.85 | 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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20240092740-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2024-03-21 | — | — | US | disclosed |
| US-RE49481-E1 | Compounds for the treatment and prophylaxis of respiratory syncytial virus disease | HOFFMANN-LA ROCHE INC. (US) | 2023-04-04 | — | — | US | disclosed |
| US-20160075658-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2016-03-17 | — | — | US | disclosed |
| EP-2742039-B1 | COMPOUNDS FOR THE TREATMENT AND PROPHYLAXIS OF RESPIRATORY SYNCYTIAL VIRUS DISEASE | HOFFMANN LA ROCHE (CH) | 2015-09-16 | — | — | EP | disclosed |
| US-20150011768-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2015-01-08 | — | — | US | disclosed |
| US-8871756-B2 | Compounds for the treatment and prophylaxis of Respiratory Syncytial Virus disease | HOFFMANN-LA ROCHE INC. (US) | 2014-10-28 | — | — | US | disclosed |
| US-8802655-B2 | 4-hydroxybenzomorphans | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2014-08-12 | — | — | US | disclosed |
| US-20140148475-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2014-05-29 | — | — | US | disclosed |
| US-8680112-B2 | Methods for treating diseases with 4-hydroxybenzomorphans | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2014-03-25 | — | — | US | disclosed |
| US-20130231361-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUE (US) | 2013-09-05 | — | — | US | disclosed |
| US-20060205759-A1 | Cycloalkylfused indole, benzothiophene, benzofuran and indene derivatives | WYETH (US) | 2006-09-14 | — | — | US | disclosed |
| US-20060111384-A1 | 4-Hydroxybenzomorphans | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2006-05-25 | — | — | US | disclosed |
| WO-2006052710-A1 | 4-HYDROXYBENZOMORPHANS | RENSSELAER POLYTECHNIC INSTITUTE (US) | 2006-05-18 | — | — | WO | disclosed |
| US-6441000-B1 | DISEASES MEDIATED BY OPIATE RECEPTORS | PFIZER INC | 2002-08-27 | — | — | US | disclosed |
| EP-0306191-B1 | 2,3-Dihydroergolines for serotonergic function enhancement | LILLY CO ELI (US) | 1994-09-14 | — | — | EP | disclosed |
| US-RE34201-E | Analgesics | ANAQUEST, INC. (US) | 1993-03-23 | — | — | US | disclosed |
| US-5053411-A | Analgesics | ANAQUEST, INC. (US) | 1991-10-01 | — | — | US | disclosed |
| EP-0396282-A2 | N-aryl-N-[4-(heterocyclicalkyl) piperidinyl]amides and pharmaceutical compositions and methods employing such compounds | BOC, INC. (US) | 1990-11-07 | — | — | EP | disclosed |
| EP-0306191-A2 | 2,3-Dihydroergolines for serotonergic function enhancement | ELI LILLY AND COMPANY (US) | 1989-03-08 | — | — | EP | disclosed |
| US-4798834-A | Optionally substituted (3β-9,10-didehydro-2,3-dihydro ergoline as serotonergic function enhancement | ELI LILLY AND COMPANY (US) | 1989-01-17 | — | — | 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 (7 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-20240092740-A1 | 4-HYDROXYBENZOMORPHANS | HTR3C, OPRL1, OPRK1 | ESR1 4309/4885AKR1B1 3037/4885HSP90AA1 1200/4885 |
| US-20060205759-A1 | Cycloalkylfused indole, benzothiophene, benzofuran and indene derivatives | TPH1, TPH2, HTR2C | ESR1 1922/4885AKR1B1 601/4885HSP90AA1 1080/4885 |
| US-20130231361-A1 | 4-HYDROXYBENZOMORPHANS | ME1, ME3, MPST | ESR1 2314/4885AKR1B1 1045/4885HSP90AA1 1418/4885 |
| US-20160075658-A1 | 4-HYDROXYBENZOMORPHANS | HTR3C, OPRL1, OPRK1 | ESR1 4309/4885AKR1B1 3037/4885HSP90AA1 1200/4885 |
| US-20150011768-A1 | 4-HYDROXYBENZOMORPHANS | HTR3C, OPRL1, OPRK1 | ESR1 4309/4885AKR1B1 3037/4885HSP90AA1 1200/4885 |
| US-20060111384-A1 | 4-Hydroxybenzomorphans | HTR3C, OPRL1, OPRK1 | ESR1 4309/4885AKR1B1 3037/4885HSP90AA1 1200/4885 |
| US-20140148475-A1 | 4-HYDROXYBENZOMORPHANS | ME1, ME3, MPST | ESR1 2314/4885AKR1B1 1045/4885HSP90AA1 1418/4885 |
“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.