Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Dioxane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TPMT | P51580 | 1/20 | 0.48 |
| ▸ | LMNA | P02545 | 2/20 | 0.46 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.41 |
| ▸ | RAB9A | P51151 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | MAPT | P10636 | 2/20 | 0.41 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.39 |
| ▸ | GAA | P10253 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.39 |
| ▸ | RXRA | P19793 | 1/20 | 0.39 |
| ▸ | RXRB | P28702 | 1/20 | 0.39 |
| ▸ | HCAR1 | Q9BXC0 | 1/20 | 0.37 |
| ▸ | TP53 | P04637 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | HPGD | P15428 | 1/20 | 0.36 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.36 |
| ▸ | THRB | P10828 | 1/20 | 0.36 |
| ▸ | MEN1 | O00255 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Dioxane SCHEMBL3458161 | 0.84 | ALDH1A1 (0.44) | TPMTLMNAKDM4ERAB9AALDH1A1 | |
| Acetic Acid SCHEMBL27834373 | 0.84 | TPMT (0.63) | TPMTKDM4EALDH1A1SMN1; SMN2KMT2A | |
| Toluene SCHEMBL10921962 | 0.81 | LMNA (0.50) | LMNAKDM4ERAB9AALDH1A1SMN1; SMN2 | |
| Dioxane SCHEMBL10973397 | 0.81 | SMN1; SMN2 (0.48) | LMNAKDM4EMAPTSMN1; SMN2GAA | |
| Acetic Acid SCHEMBL8865239 | 0.81 | FFAR3 (0.54) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 | |
| Dioxane SCHEMBL29086945 | 0.81 | FFAR3 (0.54) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 | |
| Dioxane SCHEMBL575055 | 0.81 | FFAR3 (0.54) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 | |
| Dioxane SCHEMBL8100844 | 0.78 | SMN1; SMN2 (0.50) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 | |
| Dioxane SCHEMBL29064211 | 0.78 | SMN1; SMN2 (0.50) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 | |
| Dioxane SCHEMBL13835213 | 0.78 | SMN1; SMN2 (0.50) | LMNAKDM4EALDH1A1MAPTSMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| CN-108117651-A | A kind of synthetic method of porous organic covalent frame material with triazine structure | 西北师范大学 | 2018-06-05 | — | — | CN | disclosed |
| CN-108033436-A | A kind of preparation method based on organic covalently nitrogen-doped porous carbon material of frame | 西北师范大学 | 2018-05-15 | — | — | CN | disclosed |