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 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.53 |
| ▸ | TSHR | P16473 | 4/20 | 0.50 |
| ▸ | LMNA | P02545 | 4/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | MEN1 | O00255 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | FDPS | P14324 | 9/20 | 0.40 |
| ▸ | GGPS1 | O95749 | 6/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Heptane SCHEMBL1588905 | 0.97 | LMNA (0.56) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL7049072 | 0.93 | TSHR (0.54) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Decane SCHEMBL27152672 | 0.89 | TSHR (0.61) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Heptane SCHEMBL502780 | 0.89 | TSHR (0.61) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| 1-Pentanol SCHEMBL2001508 | 0.87 | SMN1; SMN2 (0.75) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Tert-Butanol SCHEMBL11649846 | 0.85 | TSHR (0.58) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Tert-Butanol SCHEMBL474820 | 0.84 | — | — | |
| Hexane SCHEMBL7802385 | 0.84 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL3826930 | 0.84 | SMN1; SMN2 (0.69) | SMN1; SMN2TSHRLMNAALDH1A1HSD17B10 | |
| Hexane SCHEMBL5014044 | 0.84 | 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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-115166073-B | Method for detecting isomer of I Sha Zuomi or salt thereof | 北京泰德制药股份有限公司 | 2023-06-13 | — | — | CN | claimed |
| CN-115166073-A | Method for detecting ixazofamid or salt isomer thereof | 北京泰德制药股份有限公司 | 2022-10-11 | — | — | CN | claimed |
| CN-115166073-B | Method for detecting isomer of I Sha Zuomi or salt thereof | 北京泰德制药股份有限公司 | 2023-06-13 | — | — | CN | disclosed |
| CN-115166073-B | Method for detecting isomer of I Sha Zuomi or salt thereof | 北京泰德制药股份有限公司 | 2023-06-13 | — | — | CN | disclosed |
| CN-115166073-A | Method for detecting ixazofamid or salt isomer thereof | 北京泰德制药股份有限公司 | 2022-10-11 | — | — | CN | disclosed |
| CN-115166073-A | Method for detecting ixazofamid or salt isomer thereof | 北京泰德制药股份有限公司 | 2022-10-11 | — | — | CN | disclosed |