Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Hexocyclium. 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 | |
|---|---|---|---|---|
| ▸ | CHRM1 known ✓ | P11229 | 6/20 | 0.81 |
| ▸ | CHRM3 known ✓ | P20309 | 6/20 | 0.47 |
| ▸ | CHRM2 | P08172 | 8/20 | 0.81 |
| ▸ | KCNH2 | Q12809 | 4/20 | 0.81 |
| ▸ | CYP2D6 | P10635 | 4/20 | 0.47 |
| ▸ | CHRM4 | P08173 | 3/20 | 0.47 |
| ▸ | CHRM5 | P08912 | 3/20 | 0.47 |
| ▸ | TSHR | P16473 | 2/20 | 0.47 |
| ▸ | GRIN2D | O15399 | 1/20 | 0.47 |
| ▸ | GRIN3B | O60391 | 1/20 | 0.47 |
| ▸ | HRH1 | P35367 | 1/20 | 0.47 |
| ▸ | GRIN1 | Q05586 | 1/20 | 0.47 |
| ▸ | GRIN2A | Q12879 | 1/20 | 0.47 |
| ▸ | GRIN2B | Q13224 | 1/20 | 0.47 |
| ▸ | GRIN2C | Q14957 | 1/20 | 0.47 |
| ▸ | GRIN3A | Q8TCU5 | 1/20 | 0.47 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.47 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.47 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.47 |
| ▸ | HTR1A | P08908 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| Hexocyclium SCHEMBL25730 | 1.00 | CHRM2 (0.81) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL10747435 | 0.97 | CHRM2 (0.76) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL6665502 | 0.91 | CHRM2 (0.67) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL934371 | 0.90 | CHRM2 (1.00) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL9705119 | 0.88 | CHRM2 (0.62) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL4655295 | 0.87 | CHRM2 (0.61) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Hexocyclium SCHEMBL5316968 | 0.86 | CHRM2 (0.59) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| SCHEMBL5166775 | 0.81 | CHRM2 (0.74) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| SCHEMBL9660473 | 0.81 | CHRM2 (0.81) | CHRM2CHRM1KCNH2CHRM3CYP2D6 | |
| Poldine SCHEMBL28086707 | 0.77 | CHRM2 (0.67) | CHRM2CHRM1KCNH2CHRM3CYP2D6 |
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 |
|---|---|---|---|---|---|---|---|
| EP-2094851-A2 | BIOSYNTHETIC PATHWAY AND GENES REQUIRED FOR TROPODITHIETIC ACID BIOSYNTHESIS IN SILICIBACTER TM1040 | University of Maryland Biotechnology Institute Office of Research Admin/Tech. Dev. (US) | 2009-09-02 | — | — | EP | disclosed |
| WO-2008138578-A2 | METHODS, KITS, AND DEVICES FOR IDENTIFYING BIOMARKERS OF TREATMENT RESPONSE AND USE THEREOF TO PREDICT TREATMENT EFFICACY | MEDICAL PROGNOSIS INSTITUTE (DK) | 2008-11-20 | — | — | WO | disclosed |
| WO-2008067338-A2 | BIOSYNTHETIC PATHWAY AND GENES REQUIRED FOR TROPODITHIETIC ACID BIOSYNTHESIS IN SILICIBACTER TM1040 | UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE OFF. OF RESEARCH ADMIN/TECH.DEV. (US) | 2008-06-05 | — | — | WO | disclosed |
| US-7294650-B2 | Benzothiophen and thiochrone containing phenethanolamine derivatives for the treatment of respiratory disorders | GLAXO GROUP LIMITED (GB) | 2007-11-13 | — | — | US | disclosed |
| US-20070172385-A1 | Benzothiophen and thiochrone containing phenethanolamine derivatives for the treatment of respiratory disorders | GLAXO GROUP LIMITED (GB) | 2007-07-26 | — | — | US | disclosed |