Known targets — ChEMBL curated mechanism
ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of O-Xylene. 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 | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.56 |
| ▸ | TSHR | P16473 | 2/20 | 0.56 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.54 |
| ▸ | LMNA | P02545 | 2/20 | 0.54 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.54 |
| ▸ | MAPT | P10636 | 2/20 | 0.54 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.54 |
| ▸ | HTT | P42858 | 1/20 | 0.54 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.54 |
| ▸ | CYP2D6 | P10635 | 4/20 | 0.53 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.53 |
| ▸ | GAA | P10253 | 2/20 | 0.50 |
| ▸ | DNMT1 | P26358 | 1/20 | 0.50 |
| ▸ | POLB | P06746 | 1/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.47 |
| ▸ | MEN1 | O00255 | 2/20 | 0.47 |
| ▸ | SNCA | P37840 | 1/20 | 0.47 |
| ▸ | CA1 | P00915 | 3/20 | 0.47 |
| ▸ | CA2 | P00918 | 3/20 | 0.47 |
| ▸ | MMP1 | P03956 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| O-Xylene SCHEMBL30856513 | 1.00 | SMN1; SMN2 (0.56) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| Toluene SCHEMBL180606 | 0.89 | SMN1; SMN2 (0.65) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL932442 | 0.89 | SMN1; SMN2 (0.73) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL13836876 | 0.89 | SMN1; SMN2 (0.73) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| Benzene SCHEMBL5085625 | 0.89 | SMN1; SMN2 (0.64) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL34 | 0.89 | GAA (0.62) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL1705904 | 0.89 | GAA (0.62) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL11432043 | 0.89 | GAA (0.62) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| SCHEMBL31313 | 0.89 | GAA (0.62) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E | |
| P-Xylene SCHEMBL8660591 | 0.89 | GAA (0.62) | SMN1; SMN2TSHRALDH1A1LMNAKDM4E |
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-2001888-A2 | CHIRAL COMPOUNDS, AND LIQUID CRYSTAL COMPOSITIONS AND POLYMER NETWORKS DERIVED THEREFROM | E.I. DU PONT DE NEMOURS AND COMPANY (US) | 2008-12-17 | — | — | EP | disclosed |
| WO-2007120459-A2 | CHIRAL DIOLE COMPOUNDS, LIQUID CRYSTAL COMPOSITIONS AND POLYMER NETWORKS DERIVED THEREFROM | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 2007-10-25 | — | — | WO | disclosed |