Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 | |
|---|---|---|---|---|
| ▸ | LMNA | P02545 | 4/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.50 |
| ▸ | ACHE | P22303 | 1/20 | 0.50 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.45 |
| ▸ | MEN1 | O00255 | 1/20 | 0.45 |
| ▸ | NPC1 | O15118 | 1/20 | 0.45 |
| ▸ | RAB9A | P51151 | 1/20 | 0.45 |
| ▸ | CA12 | O43570 | 3/20 | 0.43 |
| ▸ | CA9 | Q16790 | 3/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.43 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.43 |
| ▸ | ATM | Q13315 | 1/20 | 0.43 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.43 |
| ▸ | PSIP1 | O75475 | 1/20 | 0.43 |
| ▸ | CA2 | P00918 | 2/20 | 0.42 |
| ▸ | CA1 | P00915 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.42 |
| ▸ | TP53 | P04637 | 1/20 | 0.42 |
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 SCHEMBL28187913 | 0.91 | LMNA (0.46) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL28102361 | 0.91 | TSHR (0.61) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL30489134 | 0.91 | TSHR (0.61) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL2490584 | 0.91 | TSHR (0.61) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL27810041 | 0.86 | LMNA (0.55) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL28769535 | 0.85 | ACHE (0.69) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL27342895 | 0.85 | ACHE (0.69) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL5199381 | 0.85 | ACHE (0.69) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL22729215 | 0.85 | ACHE (0.69) | LMNATSHRALOX12ACHEKMT2A | |
| Toluene SCHEMBL5198578 | 0.85 | ACHE (0.69) | LMNATSHRALOX12ACHEKMT2A |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104003913-B | The preparation method of E-3,4-dihydroxyphenyl vinylic sulfonamides and sulfonates compounds and the application as neuroprotective thereof | PEKING UNIVERSITY (CN) | 2015-10-07 | — | — | CN | disclosed |