Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MCHR1 | Q99705 | 1/20 | 0.53 |
| ▸ | ALDH1A1 | P00352 | 7/20 | 0.51 |
| ▸ | LMNA | P02545 | 3/20 | 0.50 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.50 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.50 |
| ▸ | ALB | P02768 | 1/20 | 0.50 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.49 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.49 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.49 |
| ▸ | MAPT | P10636 | 1/20 | 0.49 |
| ▸ | HTT | P42858 | 1/20 | 0.49 |
| ▸ | GAA | P10253 | 1/20 | 0.48 |
| ▸ | SNCA | P37840 | 1/20 | 0.46 |
| ▸ | G6PD | P11413 | 1/20 | 0.46 |
| ▸ | CA1 | P00915 | 2/20 | 0.45 |
| ▸ | CA2 | P00918 | 2/20 | 0.45 |
| ▸ | S1PR3 | Q99500 | 1/20 | 0.45 |
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 SCHEMBL27143738 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Tetradecane SCHEMBL29089041 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Undecane SCHEMBL28638565 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Decane SCHEMBL17004268 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Octane SCHEMBL8462698 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Nonane SCHEMBL28716314 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Dodecane SCHEMBL7126605 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Octane SCHEMBL356741 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Heptane SCHEMBL8501523 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 | |
| Nonane SCHEMBL27767997 | 0.98 | MCHR1 (0.56) | MCHR1ALDH1A1LMNACYP2C9TDP1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108383849-B | Imidazoquinazoline derivative and application thereof in anti-tumor and anti-inflammation | 浙江大学 | 2020-11-06 | — | — | CN | disclosed |
| US-6664224-B2 | Microbiocides; sterilization | TOAGOSEI CO., LTD. (JP) | 2003-12-16 | — | — | US | disclosed |
| US-20020006888-A1 | Novel quaternary ammonium salt and process for the preparation thereof | TOAGOSEI CO., LTD. | 2002-01-17 | — | — | US | disclosed |
| EP-1156030-A1 | Novel quaternary ammonium salt and process for the preparation thereof | TOAGOSEI CO., LTD. (JP) | 2001-11-21 | — | — | EP | disclosed |