Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 2/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.42 |
| ▸ | TSHR | P16473 | 2/20 | 0.42 |
| ▸ | CES2 | O00748 | 4/20 | 0.42 |
| ▸ | CES1 | P23141 | 4/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 4/20 | 0.40 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | FAAH | O00519 | 1/20 | 0.40 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.40 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.40 |
| ▸ | TP53 | P04637 | 1/20 | 0.40 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | ACE2 | Q9BYF1 | 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 SCHEMBL6794613 | 0.92 | AKR1B1 (0.44) | CA1ALDH1A1TSHRMEN1KMT2A | |
| Hexane SCHEMBL5750108 | 0.89 | SMN1; SMN2 (0.50) | CA1ALDH1A1TSHRSMN1; SMN2LMNA | |
| Hexane SCHEMBL7188274 | 0.86 | TSHR (0.48) | ALDH1A1TSHRCES2CES1MEN1 | |
| Hexane SCHEMBL298023 | 0.86 | TSHR (0.48) | ALDH1A1TSHRCES2CES1MEN1 | |
| Hexane SCHEMBL3809524 | 0.86 | SMN1; SMN2 (0.53) | ALDH1A1TSHRCES2CES1SMN1; SMN2 | |
| Hexane SCHEMBL27887625 | 0.83 | CES1 (0.48) | ALDH1A1TSHRCES2CES1MEN1 | |
| Hexane SCHEMBL8671525 | 0.83 | TSHR (0.46) | ALDH1A1TSHRCES2CES1MEN1 | |
| Hexane SCHEMBL21899741 | 0.83 | CES1 (0.52) | ALDH1A1TSHRCES2CES1SMN1; SMN2 | |
| Hexane SCHEMBL10631991 | 0.81 | AKR1B1 (0.48) | ALDH1A1TSHRCES2CES1MEN1 | |
| Cyclohexane SCHEMBL28941215 | 0.81 | SMN1; SMN2 (0.43) | CA1ALDH1A1TSHRSMN1; SMN2LMNA |
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 |
|---|---|---|---|---|---|---|---|
| US-5612130-A | OF A HEAT RESISTANT BOTTOM LAYER CONTAINING A RESIN AND OXIDIZED GRAPHITE AND A HYDROPHOBIC TOP LAYER CONTAINING AN INORGANIC POWDER, AN ADHESIVE, A SILICONE LIQUID AND A VOLATILE SOLVENT | Boeckmann, II, Herbert F. (US) | 1997-03-18 | — | — | US | disclosed |