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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.47 |
| ▸ | TSHR | P16473 | 7/20 | 0.47 |
| ▸ | LMNA | P02545 | 4/20 | 0.47 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
| ▸ | THRB | P10828 | 1/20 | 0.44 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.41 |
| ▸ | SPHK1 | Q9NYA1 | 1/20 | 0.39 |
| ▸ | CA1 | P00915 | 1/20 | 0.39 |
| ▸ | TP53 | P04637 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| Cyclohexane SCHEMBL28941215 | 0.91 | SMN1; SMN2 (0.43) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Hexane SCHEMBL9567872 | 0.90 | TSHR (0.47) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Hexane SCHEMBL6745539 | 0.90 | SMN1; SMN2 (0.53) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Hexane SCHEMBL2911057 | 0.89 | TSHR (0.54) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Hexane SCHEMBL8830653 | 0.89 | CA1 (0.43) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Heptane SCHEMBL7599758 | 0.87 | LMNA (0.56) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Hexane SCHEMBL6794613 | 0.87 | AKR1B1 (0.44) | ALDH1A1TSHRHSD17B10MEN1KMT2A | |
| Heptane SCHEMBL11155553 | 0.86 | TSHR (0.61) | ALDH1A1TSHRLMNAHSD17B10MEN1 | |
| Hexane SCHEMBL28579709 | 0.86 | TSHR (0.58) | SMN1; SMN2ALDH1A1TSHRLMNAHSD17B10 | |
| Alcohol SCHEMBL4601428 | 0.86 | — | — |
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-1180095-B1 | 4-CYANO-3-HYDROXY BUTANOYL HYDRAZINES, DERIVATIVES AND PROCESS FOR THE PREPARATION THEREOF | UNIV MICHIGAN STATE (US) | 2006-08-30 | — | — | EP | disclosed |
| US-6114566-A | 4-cyano-3-hydroxybutanoyl hydrazines, derivatives and process for the preparation thereof | BOARD OF TRUSTEES OPERATING MICHIGAN STATE UNIVERSITY (US) | 2000-09-05 | — | — | US | disclosed |