Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
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.
⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 SCHEMBL28987173 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL10447461 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL3410328 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL5718701 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL17825900 | 0.92 | — | — | |
| Toluene SCHEMBL4067546 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL10187782 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL14953879 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL22471986 | 0.92 | ACHE (0.85) | — | |
| Toluene SCHEMBL14954009 | 0.92 | ACHE (0.85) | — |
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 17 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101774978-B | Preparation method of linezolid and intermediate thereof | LIANHE CHEMICAL TECHNOLOGY CO LTD | 2011-09-21 | — | — | CN | disclosed |
| CN-101774978-A | Preparation method of linezolid and intermediate thereof | LIANHE CHEMICAL TECHNOLOGY CO | 2010-07-14 | — | — | CN | disclosed |
| US-7619106-B2 | Preparation of partially hydrogenated rac-ansa-metallocene complexes | BASELL POLYOLEFINE GMBH (DE) | 2009-11-17 | — | — | US | disclosed |
| US-20080200708-A1 | Preparation of Partially Hydrogenated Rac-Ansa-Metallocene Complexes | BASELL POLYOLEFINE GMBH (DE) | 2008-08-21 | — | — | US | disclosed |
| EP-1554295-B1 | PREPARATION OF PARTIALLY HYDROGENATED RAC-ANSA-METALLOCENE COMPLEXES | BASELL POLYOLEFINE GMBH (DE) | 2008-07-02 | — | — | EP | disclosed |
| EP-1554295-A1 | PREPARATION OF PARTIALLY HYDROGENATED RAC-ANSA-METALLOCENE COMPLEXES | Basell Polyolefine GmbH (DE) | 2005-07-20 | — | — | EP | disclosed |
| WO-2004037838-A1 | PREPARATION OF PARTIALLY HYDROGENATED RAC-ANSA-METALLOCENE COMPLEXES | BASELL POLYOLEFINE GMBH (DE) | 2004-05-06 | — | — | WO | disclosed |
| US-5981580-A | IN WHICH THE CARBOXY-TERMINUS HAS BEEN MODIFIED TO FORM VARIOUS AMIDES, ESTERS, KETONES, ALCOHOLS, ALCOHOL ESTERS AND NITRITES THEREOF, AND ARE USEFUL AS SUBSTRATES FOR N-MYRISTOYLTRANSFERASE (NMT) AND/OR ITS ACYL COENZYME | G. D. SEARLE & CO. (US) | 1999-11-09 | — | — | US | disclosed |
| WO-1999050229-A1 | FATTY ACID ANALOGS AND PRODRUGS | G.D. SEARLE & CO. (US) | 1999-10-07 | — | — | WO | disclosed |
| US-5952377-A | SUBSTRATES FOR N-MYRISTOYLTRANSFERASE (NMT) AND/OR ITS ACYL COENZYME, AS ANTI-VIRAL AND ANTI-FUNGAL AGENTS OR PRO-DRUGS; TREATING AIDS, LENTIVIRUSES SUCH AS THE HUMAN IMMUNODEFICIENCY VIRUS | G. D. SEARLE & CO. (US) | 1999-09-14 | — | — | US | disclosed |
| US-5929110-A | USEFUL AS SUBSTRATES FOR N-MYRISTOYLTRANSFERASE (NMT) AND/OR ITS ACYL COENZYME, AND AS ANTI-VIRAL AND ANTI-FUNGAL AGENTS OR PRO-DRUGS OF SUCH AGENTS | G. D. SEARLE & CO. (US) | 1999-07-27 | — | — | US | disclosed |
| US-5859052-A | TREATING LENTIVIRUS INFECTIONS, ESPECIALLY HUMAN IMMUNODEFICIENCY VIRUS | G. D. SEARLE & CO. (US) | 1999-01-12 | — | — | US | disclosed |
| US-5744631-A | Fatty acid analogs and prodrugs | G.D. SEARLE & CO. (US) | 1998-04-28 | — | — | US | disclosed |
| US-5719290-A | METHYLOXYUNDECYL- OR DECYLOXYETHYL-NITRILE OR TETRAZOLE DERIVATIVES; VIRICIDES | G. D. SEARLE & CO. (US) | 1998-02-17 | — | — | US | disclosed |
| US-5672769-A | CHEMICAL INTERMEDIATES FOR VIRICIDES, FUNGICIDES | G. D. SEARLE & CO. (US) | 1997-09-30 | — | — | US | disclosed |
| US-5670650-A | ANTIVIRAL AND ANTIFUNGAL AGENTS | G. D. SEARLE & CO. (US) | 1997-09-23 | — | — | US | disclosed |
| US-5599947-A | VIRICIDES, FUNGICIDES OR THEIR PRODRUGS | G. D. SEARLE & CO. (US) | 1997-02-04 | — | — | US | disclosed |