Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Octanol. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 3/20 | 0.44 |
| ▸ | CES1 | P23141 | 3/20 | 0.44 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.41 |
| ▸ | LMNA | P02545 | 2/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.41 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 1/20 | 0.41 |
| ▸ | SOAT1 | P35610 | 2/20 | 0.40 |
| ▸ | NAAA | Q02083 | 1/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.39 |
| ▸ | L3MBTL1 | Q9Y468 | 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 | |
|---|---|---|---|---|
| 1-Hexanol SCHEMBL28875247 | 0.89 | LMNA (0.48) | CES2CES1EPHX2ALDH1A1LMNA | |
| Toluene SCHEMBL27586340 | 0.87 | CES2 (0.50) | CES2CES1EPHX2ALDH1A1LMNA | |
| Octanol SCHEMBL9422697 | 0.85 | LMNA (0.56) | CES2CES1ALDH1A1LMNAMEN1 | |
| Dodecanol SCHEMBL12493119 | 0.85 | LMNA (0.56) | CES2CES1ALDH1A1LMNAMEN1 | |
| Cetyl Alcohol SCHEMBL29044103 | 0.85 | LMNA (0.56) | CES2CES1ALDH1A1LMNAMEN1 | |
| 1-Hexanol SCHEMBL9342119 | 0.85 | LMNA (0.56) | CES2CES1ALDH1A1LMNAMEN1 | |
| Toluene SCHEMBL215688 | 0.85 | ALDH1A1 (0.52) | CES2CES1ALDH1A1LMNAMEN1 | |
| Toluene SCHEMBL10801285 | 0.85 | ALDH1A1 (0.52) | CES2CES1ALDH1A1LMNAMEN1 | |
| Toluene SCHEMBL28863041 | 0.83 | CES2 (0.53) | CES2CES1EPHX2ALDH1A1LMNA | |
| Toluene SCHEMBL1487693 | 0.83 | CES2 (0.47) | CES2CES1EPHX2ALDH1A1LMNA |
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-3474975-A1 | REVERSIBLY SWITCHABLE SURFACTANTS AND METHODS OF USE | The Warner-Babcock Institute For Green Chemistry LLC (US) | 2019-05-01 | — | — | EP | disclosed |
| WO-2017223413-A1 | REVERSIBLY SWITCHABLE SURFACTANTS AND METHODS OF USE | WARNER BABCOCK INSTITUTE FOR GREEN CHEMISTRY, LLC (US) | 2017-12-28 | — | — | WO | disclosed |