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 | 0.44 |
| ▸ | CES2 | O00748 | 3/20 | 0.46 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.46 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.44 |
| ▸ | PPARG | P37231 | 7/20 | 0.44 |
| ▸ | PPARD | Q03181 | 7/20 | 0.44 |
| ▸ | PPARA | Q07869 | 7/20 | 0.44 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.44 |
| ▸ | TSHR | P16473 | 5/20 | 0.44 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.44 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.44 |
| ▸ | TLR2 | O60603 | 2/20 | 0.44 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.44 |
| ▸ | FABP4 | P15090 | 2/20 | 0.44 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.44 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.44 |
| ▸ | MEN1 | O00255 | 1/20 | 0.44 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.44 |
| ▸ | PDE4A | P27815 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.44 |
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 SCHEMBL148822 | 0.97 | CES2 (0.48) | CES2AKR1B1GPR84PPARGPPARD | |
| Heptane SCHEMBL15662959 | 0.95 | CES2 (0.52) | CES2AKR1B1GPR84PPARGPPARD | |
| Hexane SCHEMBL5754743 | 0.89 | CES2 (0.50) | CES2AKR1B1GPR84PPARGPPARD | |
| Ether SCHEMBL6524630 | 0.89 | ALDH1A1 (0.48) | TSHRALDH1A1TDP1ALOX15HSD17B10 | |
| Cyclohexane SCHEMBL16097993 | 0.88 | CES2 (0.42) | CES2AKR1B1GPR84PPARGPPARD | |
| Octane SCHEMBL29221340 | 0.86 | CES2 (0.54) | CES2GPR84PPARGPPARDPPARA | |
| Hexane SCHEMBL28126978 | 0.86 | CES2 (0.41) | CES2AKR1B1GPR84PPARGPPARD | |
| Hexane SCHEMBL438349 | 0.86 | ALDH1A1 (0.61) | CES2AKR1B1GPR84PPARGPPARD | |
| Cetyl Alcohol SCHEMBL28004169 | 0.86 | TSHR (0.56) | CES2GPR84PPARGPPARDPPARA | |
| Ether SCHEMBL28860809 | 0.86 | DNM1 (0.50) | CES2AKR1B1TSHRALDH1A1MEN1 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0514217-A1 | Antihypertensive benzofuran derivatives carrying 4-pyrazolylmethyl substituents | GLAXO GROUP LIMITED (GB) | 1992-11-19 | — | — | EP | disclosed |