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 | 0.39 |
| ▸ | GPR84 | Q9NQS5 | 10/20 | 0.43 |
| ▸ | FFAR1 | O14842 | 3/20 | 0.43 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.41 |
| ▸ | FFAR4 | Q5NUL3 | 2/20 | 0.39 |
| ▸ | ACE2 | Q9BYF1 | 1/20 | 0.39 |
| ▸ | PPARG | P37231 | 4/20 | 0.39 |
| ▸ | PPARD | Q03181 | 4/20 | 0.39 |
| ▸ | PPARA | Q07869 | 4/20 | 0.39 |
| ▸ | TSHR | P16473 | 3/20 | 0.39 |
| ▸ | HDAC11 | Q96DB2 | 3/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.39 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.39 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.39 |
| ▸ | TLR2 | O60603 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | FABP4 | P15090 | 1/20 | 0.39 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.39 |
| ▸ | PTPN1 | P18031 | 1/20 | 0.39 |
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 SCHEMBL28260291 | 0.89 | AKR1B1 (0.39) | GPR84FFAR1AKR1B1FFAR4ACE2 | |
| Hexane SCHEMBL1889283 | 0.88 | TSHR (0.48) | GPR84FFAR1TSHRALDH1A1MEN1 | |
| Hexane SCHEMBL607219 | 0.88 | GPR84 (0.52) | GPR84FFAR1AKR1B1FFAR4PPARG | |
| Heptane SCHEMBL27904568 | 0.86 | GPR84 (0.48) | GPR84FFAR1AKR1B1FFAR4PPARG | |
| Heptane SCHEMBL2836497 | 0.85 | SPHK1 (0.50) | GPR84FFAR1TSHRALDH1A1MEN1 | |
| Hexane SCHEMBL15796762 | 0.85 | GPR84 (0.50) | GPR84FFAR1AKR1B1FFAR4PPARG | |
| Heptane SCHEMBL5168526 | 0.85 | GPR84 (0.56) | GPR84FFAR1FFAR4PPARGPPARD | |
| Pentane SCHEMBL18429443 | 0.83 | GPR84 (0.46) | GPR84FFAR1AKR1B1FFAR4PPARG | |
| Hexane SCHEMBL3241575 | 0.83 | CES1 (0.48) | GPR84FFAR1AKR1B1FFAR4PPARG | |
| Acetic Acid SCHEMBL28715009 | 0.83 | FFAR3 (0.41) | TSHRALDH1A1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1299547-A1 | LIPOXYGENASE GENES, PROMOTERS, TRANSIT PEPTIDES AND PROTEINS THEREOF | Syngenta Participations AG (CH) | 2003-04-09 | — | — | EP | disclosed |
| WO-2002006490-A1 | LIPOXYGENASE GENES, PROMOTERS, TRANSIT PEPTIDES AND PROTEINS THEREOF | SYNGENTA PARTICIPATIONS AG (CH) | 2002-01-24 | — | — | WO | disclosed |