Known targets — ChEMBL curated mechanism
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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 2/20 | 0.48 |
| ▸ | LMNA | P02545 | 1/20 | 0.48 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.48 |
| ▸ | ACHE | P22303 | 1/20 | 0.48 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.44 |
| ▸ | CES2 | O00748 | 2/20 | 0.43 |
| ▸ | CES1 | P23141 | 2/20 | 0.43 |
| ▸ | MEN1 | O00255 | 2/20 | 0.42 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.42 |
| ▸ | SIGMAR1 | Q99720 | 1/20 | 0.41 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.40 |
| ▸ | NPC1 | O15118 | 2/20 | 0.39 |
| ▸ | RAB9A | P51151 | 2/20 | 0.39 |
| ▸ | OPRD1 | P41143 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | MAPT | P10636 | 2/20 | 0.39 |
| ▸ | CYP1B1 | Q16678 | 1/20 | 0.39 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.39 |
| ▸ | HPGD | P15428 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.38 |
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 SCHEMBL5320366 | 0.86 | ACHE (0.65) | TSHRLMNAALOX12ACHECYP2D6 | |
| Toluene SCHEMBL11325202 | 0.86 | ACHE (0.65) | TSHRLMNAALOX12ACHECYP2D6 | |
| Toluene SCHEMBL27325431 | 0.86 | OPRM1 (0.44) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL10799413 | 0.83 | LMNA (0.69) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL1054834 | 0.83 | LMNA (0.69) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL27421605 | 0.83 | LMNA (0.69) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL5642430 | 0.81 | LMNA (0.65) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL10981790 | 0.81 | LMNA (0.65) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL28803209 | 0.81 | LMNA (0.65) | TSHRLMNAALOX12ACHEKMT2A | |
| Toluene SCHEMBL2332005 | 0.81 | LMNA (0.65) | TSHRLMNAALOX12ACHEKMT2A |
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 |
|---|---|---|---|---|---|---|---|
| EP-0550550-B1 | 3,9-DIAZABICYCLO (3.3.1) NONAN-7-YL DERIVATIVES, PROCESS AND INTERMEDIATES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | BEECHAM GROUP PLC (GB) | 2003-07-16 | — | — | EP | disclosed |
| EP-0550550-A1 | 3,9-DIAZABICYCLO (3.3.1) NONAN-7-YL DERIVATIVES, PROCESS AND INTERMEDIATES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | Beecham Group p.l.c. (GB) | 1993-07-14 | — | — | EP | disclosed |
| WO-1992005174-A1 | 3,9-DIAZABICYCLO (3.3.1) NONAN-7-YL DERIVATIVES, PROCESS AND INTERMEDIATES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM | BEECHAM GROUP PLC (GB) | 1992-04-02 | — | — | WO | disclosed |