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 | 0.53 |
| ▸ | TSHR | P16473 | 7/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.50 |
| ▸ | LMNA | P02545 | 4/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.50 |
| ▸ | MEN1 | O00255 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.47 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | CES2 | O00748 | 3/20 | 0.38 |
| ▸ | CES1 | P23141 | 3/20 | 0.38 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.37 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.37 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.36 |
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 SCHEMBL1233726 | 0.96 | SMN1; SMN2 (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Heptane SCHEMBL1098325 | 0.93 | TSHR (0.59) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL28233968 | 0.93 | SMN1; SMN2 (0.53) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL9430852 | 0.93 | TSHR (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL398717 | 0.93 | TSHR (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL7540084 | 0.93 | TSHR (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL7995860 | 0.93 | TSHR (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL7616123 | 0.90 | TSHR (0.56) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL2394206 | 0.89 | TSHR (0.53) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 | |
| Hexane SCHEMBL27549779 | 0.89 | TSHR (0.53) | SMN1; SMN2TSHRALDH1A1LMNAHSD17B10 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113336760-A | Substituted amide derivatives, compositions and uses thereof | 深圳市塔吉瑞生物医药有限公司 | 2021-09-03 | — | — | CN | disclosed |
| EP-0596010-A1 | NEW DERIVATIVES OF TAXOL ANALOGUES, PREPARATION THEREOF AND COMPOSITIONS CONTAINING THEM | Aventis Pharma S.A. (FR) | 1994-05-11 | — | — | EP | disclosed |
| WO-1993002065-A1 | NEW DERIVATIVES OF TAXOL ANALOGUES, PREPARATION THEREOF AND COMPOSITIONS CONTAINING THEM | RHONE-POULENC RORER S.A. (FR) | 1993-02-04 | — | — | WO | disclosed |