Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
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 | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 7/20 | 0.92 |
| ▸ | TSHR | P16473 | 2/20 | 0.92 |
| ▸ | LMNA | P02545 | 1/20 | 0.92 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.92 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.54 |
| ▸ | HPGD | P15428 | 2/20 | 0.50 |
| ▸ | CES2 | O00748 | 1/20 | 0.46 |
| ▸ | CES1 | P23141 | 1/20 | 0.46 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.43 |
| ▸ | NPC1 | O15118 | 2/20 | 0.40 |
| ▸ | RAB9A | P51151 | 2/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.40 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | MEN1 | O00255 | 1/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.40 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.40 |
| ▸ | POLB | P06746 | 1/20 | 0.40 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.40 |
| ▸ | NFKB2 | Q00653 | 1/20 | 0.40 |
| ▸ | RELA | Q04206 | 1/20 | 0.40 |
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 SCHEMBL180494 | 1.00 | — | — | |
| Toluene SCHEMBL29218387 | 1.00 | ACHE (0.92) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL10785683 | 1.00 | ACHE (0.92) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL3235606 | 1.00 | — | — | |
| Toluene SCHEMBL15090983 | 1.00 | ACHE (0.92) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL14954324 | 0.96 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL29204764 | 0.96 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL14953929 | 0.96 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 | |
| Toluene SCHEMBL3260520 | 0.96 | — | — | |
| Toluene SCHEMBL27667801 | 0.96 | ACHE (0.85) | ACHETSHRLMNAALOX12TDP1 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2803356-A1 | Method for treating neurological disorders with imidazolium and imidazolinium compounds | Agency for Science, Technology and Research (SG) | 2014-11-19 | — | — | EP | disclosed |
| CN-101983057-A | Methods of treating fibrosis and cancer with imidazole and imidazoline compounds | AGENCY SCIENCE TECH & RES | 2011-03-02 | — | — | CN | disclosed |
| EP-2271338-A1 | METHOD FOR TREATING NEUROLOGICAL DISORDERS WITH IMIDAZOLIUM AND IMIDAZOLINIUM COMPOUNDS | Agency for Science, Technology And Research (SG) | 2011-01-12 | — | — | EP | disclosed |
| EP-2249832-A1 | METHOD FOR TREATING FIBROSIS AND CANCER WITH IMIDAZOLIUM AND IMIDAZOLINIUM COMPOUNDS | Agency for Science, Technology And Research (SG) | 2010-11-17 | — | — | EP | disclosed |
| WO-2009123569-A1 | METHOD FOR TREATING NEUROLOGICAL DISORDERS WITH IMIDAZOLIUM AND IMIDAZOLINIUM COMPOUNDS | AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) | 2009-10-08 | — | — | WO | disclosed |
| WO-2009096905-A1 | METHOD FOR TREATING FIBROSIS AND CANCER WITH IMIDAZOLIUM AND IMIDAZOLINIUM COMPOUNDS | AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) | 2009-08-06 | — | — | WO | disclosed |