Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
The experimentally established mechanism targets of Toluene. 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 | |
|---|---|---|---|---|
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.47 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.47 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.47 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.47 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.47 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.56 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.56 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.56 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.56 |
| ▸ | TP53 | P04637 | 1/20 | 0.56 |
| ▸ | HTT | P42858 | 5/20 | 0.54 |
| ▸ | DNM1 | Q05193 | 7/20 | 0.53 |
| ▸ | MLNR | O43193 | 1/20 | 0.47 |
| ▸ | NR1I2 | O75469 | 1/20 | 0.47 |
| ▸ | ESR1 | P03372 | 1/20 | 0.47 |
| ▸ | NR3C1 | P04150 | 1/20 | 0.47 |
| ▸ | PGR | P06401 | 1/20 | 0.47 |
| ▸ | ADRB2 | P07550 | 1/20 | 0.47 |
| ▸ | ADRB1 | P08588 | 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 | |
|---|---|---|---|---|
| Toluene SCHEMBL9743031 | 0.98 | DNM1 (0.55) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Toluene SCHEMBL28676712 | 0.89 | KMT2A (0.66) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Toluene SCHEMBL28245514 | 0.89 | DNM1 (0.61) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| O-Xylene SCHEMBL29177157 | 0.86 | MEN1 (0.53) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Toluene SCHEMBL9741008 | 0.86 | DNM1 (0.60) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Cetrimonium SCHEMBL27943642 | 0.86 | DNM1 (0.60) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Toluene SCHEMBL5210472 | 0.86 | SLC22A1 (0.56) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Heptane SCHEMBL27684378 | 0.85 | LMNA (0.58) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Decane SCHEMBL27778817 | 0.85 | LMNA (0.58) | MEN1KMT2AMAPK1SMN1; SMN2TP53 | |
| Dodecane SCHEMBL28292270 | 0.85 | LMNA (0.58) | MEN1KMT2AMAPK1SMN1; SMN2TP53 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0916654-B1 | SULFONIC ESTER DERIVATIVES, PROCESS FOR PREPARING THE SAME, AND USE THEREOF | KANEKA CORP (JP) | 2005-02-23 | — | — | EP | disclosed |
| US-6410773-B1 | OPTICAL ACTIVE MATERIAL; ENKEPHALINASE INHIBITORS; HYPOTENSIVE AGENTS | KANEKA CORPORATION (JP) | 2002-06-25 | — | — | US | disclosed |
| US-6121477-A | Sulfonic ester derivatives, process for preparing the same, and use thereof | KANEKA CORPORATION (JP) | 2000-09-19 | — | — | US | disclosed |
| EP-0916654-A1 | SULFONIC ESTER DERIVATIVES, PROCESS FOR PREPARING THE SAME, AND USE THEREOF | KANEKA CORPORATION (JP) | 1999-05-19 | — | — | EP | disclosed |