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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.69 |
| ▸ | TSHR | P16473 | 5/20 | 0.64 |
| ▸ | LMNA | P02545 | 4/20 | 0.64 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.64 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.64 |
| ▸ | MEN1 | O00255 | 1/20 | 0.64 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.64 |
| ▸ | THRB | P10828 | 1/20 | 0.64 |
| ▸ | CES2 | O00748 | 4/20 | 0.47 |
| ▸ | CES1 | P23141 | 4/20 | 0.47 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.47 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.47 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.44 |
| ▸ | DNM1 | Q05193 | 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 SCHEMBL2338690 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL8823 | 1.00 | — | — | |
| Hexane SCHEMBL3504297 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL378683 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL378546 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL18921395 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL18920351 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL3826930 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL5014044 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL5012800 | 1.00 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 |
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-1068200-A1 | 2,4,4-TRISUBSTITUTED-1,3-DIOXOLANE ANTIFUNGALS | JANSSEN PHARMACEUTICA N.V. (BE) | 2001-01-17 | — | — | EP | disclosed |
| WO-1999002523-A1 | 2,4,4-TRISUBSTITUTED-1,3-DIOXOLANE ANTIFUNGALS | JANSSEN PHARMACEUTICA N.V. (BE) | 1999-01-21 | — | — | WO | disclosed |