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 | |
|---|---|---|---|---|
| ▸ | ALOX12 | P18054 | 2/20 | 0.58 |
| ▸ | ACHE | P22303 | 2/20 | 0.58 |
| ▸ | LMNA | P02545 | 1/20 | 0.58 |
| ▸ | TSHR | P16473 | 1/20 | 0.58 |
| ▸ | GAA | P10253 | 4/20 | 0.48 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.48 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.48 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.48 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.48 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.48 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.48 |
| ▸ | HPGD | P15428 | 1/20 | 0.48 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.48 |
| ▸ | GFER | P55789 | 1/20 | 0.48 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.48 |
| ▸ | CA12 | O43570 | 5/20 | 0.47 |
| ▸ | CA9 | Q16790 | 5/20 | 0.47 |
| ▸ | CA2 | P00918 | 4/20 | 0.47 |
| ▸ | CA1 | P00915 | 3/20 | 0.47 |
| ▸ | HTT | P42858 | 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 | |
|---|---|---|---|---|
| Toluene SCHEMBL3973761 | 0.97 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL5070325 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL28004426 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL6518752 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL27819482 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL7528835 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL2778247 | 0.92 | ALOX12 (0.61) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL8100461 | 0.90 | ALOX12 (0.58) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL2780838 | 0.90 | ALOX12 (0.58) | ALOX12ACHELMNATSHRGAA | |
| Toluene SCHEMBL7340467 | 0.87 | TSHR (0.55) | ALOX12ACHELMNATSHRGAA |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6153611-A | AS NON-DOPAMINERGIC ANTIISCHEMIC COMPOUNDS FOR TREATING BRAIN DISORDERS | BRISTOL-MYERS SQUIBB COMPANY (US) | 2000-11-28 | — | — | US | disclosed |
| US-5595993-A | Antischemic piperazinyl- and piperidinyl-cyclohexanes | BRISTOL-MYERS SQUIBB COMPANY (US) | 1997-01-21 | — | — | US | disclosed |
| EP-0560669-B1 | Piperazinyl-and piperidinyl-cyclohexenes and cyclohexanes | BRISTOL MYERS SQUIBB CO (US) | 1995-06-14 | — | — | EP | disclosed |
| US-5352678-A | Dopaminergic agents | BRISTOL-MYERS SQUIBB CO. (US) | 1994-10-04 | — | — | US | disclosed |
| EP-0560669-A1 | Piperazinyl-and piperidinyl-cyclohexenes and cyclohexanes | Bristol-Myers Squibb Company (US) | 1993-09-15 | — | — | EP | disclosed |