Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | 2/20 | 0.52 |
| ▸ | ACHE | P22303 | 2/20 | 0.52 |
| ▸ | TSHR | P16473 | 1/20 | 0.52 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.52 |
| ▸ | CES2 | O00748 | 2/20 | 0.46 |
| ▸ | CES1 | P23141 | 2/20 | 0.46 |
| ▸ | NPC1 | O15118 | 3/20 | 0.42 |
| ▸ | RAB9A | P51151 | 3/20 | 0.42 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.42 |
| ▸ | MEN1 | O00255 | 1/20 | 0.42 |
| ▸ | VCP | P55072 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.41 |
| ▸ | MAPT | P10636 | 2/20 | 0.39 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.39 |
| ▸ | POLB | P06746 | 2/20 | 0.38 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.38 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.38 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.38 |
| ▸ | TSPO | P30536 | 1/20 | 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 SCHEMBL5498655 | 0.94 | LMNA (0.46) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL27653996 | 0.91 | LMNA (0.48) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL10981790 | 0.90 | LMNA (0.65) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL28190179 | 0.90 | LMNA (0.65) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL17498722 | 0.89 | TSHR (0.46) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL8973741 | 0.87 | ACHE (0.61) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL6372716 | 0.87 | TSHR (0.69) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL1054834 | 0.87 | LMNA (0.69) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL10799413 | 0.87 | LMNA (0.69) | LMNAACHETSHRALOX12CES2 | |
| Toluene SCHEMBL17498723 | 0.87 | TSHR (0.69) | LMNAACHETSHRALOX12CES2 |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20020018808-A1 | Vaccines against sterols | ENTREMED, INC. | 2002-02-14 | — | — | US | disclosed |
| US-6224902-B1 | MIXTURE OF DELIVERY VEHICLE AND STEROL | ENTREMED, INC. | 2001-05-01 | — | — | US | disclosed |
| US-5753260-A | Vaccines against sterols | ENTREMED, INC. (US) | 1998-05-19 | — | — | US | disclosed |
| US-4876273-A | INCREASES FEED-UTILIZATION EFFICIENCY IN ANIMALS; GROWTH PROMOTERS | ELI LILLY AND COMPANY (US) | 1989-10-24 | — | — | US | disclosed |
| EP-0305086-A2 | Antibiotic A80577 and process for its production | ELI LILLY AND COMPANY (US) | 1989-03-01 | — | — | EP | disclosed |
| US-4473502-A | Synthesis of thienamycin via (3SR, 4RS)-3-[1 (SR)-hydroxyethyl]-2-oxo-4-azetidineacetic acid | MERCK & CO., INC. (US) | 1984-09-25 | — | — | US | disclosed |
| US-4467107-A | INTERMEDIATES FOR THIENAMYCIN | MERCK & CO., INC. (US) | 1984-08-21 | — | — | US | disclosed |
| EP-0032400-B1 | (3SR, 4RS)-3-((RS)-1-HYDROXYETHYL)- AND -((RS)-1-ACYLOXYETHYL)-2-OXO-4-AZETIDINEACETIC ACID COMPOUNDS AND A PROCESS FOR PREPARING THE SAME | MERCK & CO. INC. (US) | 1984-06-20 | — | — | EP | disclosed |
| US-4414155-A | Synthesis of thienamycin via esters of (3SR, 4RS)-3-[(SR)-1-hydroxyethyl]-β,2-dioxo-4-azetidinebutanoic acid | MERCK & CO., INC. (US) | 1983-11-08 | — | — | US | disclosed |
| US-4349687-A | Intermediate for synthesis of thienamycin via (3SR, 4RS)-3-[1 (SR)-hydroxyethyl]-2-oxo-4-azetidineacetic acid | MERCK & CO., INC. (US) | 1982-09-14 | — | — | US | disclosed |
| US-4287123-A | Synthesis of thienamycin via (3SR, 4RS)-3-((RS)-1-acyloxyethyl)-2-oxo-4-azetidineacetate | MERCK & CO., INC. (US) | 1981-09-01 | — | — | US | disclosed |
| US-4282148-A | Synthesis of thienamycin via esters of (3SR, 4RS)-3-[(SR)-1-hydroxyethyl]-β,2-dioxo-4-azetidinebutanoic acid | MERCK & CO., INC. (US) | 1981-08-04 | — | — | US | disclosed |
| EP-0032400-A1 | (3SR, 4RS)-3-((RS)-1-hydroxyethyl)- and -((RS)-1-acyloxyethyl)-2-oxo-4-azetidineacetic acid compounds and a process for preparing the same | MERCK & CO. INC. (US) | 1981-07-22 | — | — | EP | disclosed |