Known targets — ChEMBL curated mechanism
ADORA1ADORA2AADORA2BADORA3GNRHRMPLPDE3APDE3BPDE4APDE4BPDE4CPDE4DPPARASLC5A2
The experimentally established mechanism targets of Choline. 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 | |
|---|---|---|---|---|
| SCHEMBL3282414 | 0.81 | NOTUM (0.41) | — | |
| Choline SCHEMBL7046740 | 0.77 | CREBBP (0.42) | — | |
| Choline SCHEMBL1938812 | 0.76 | — | — | |
| SCHEMBL25288671 | 0.67 | AKR1C3 (0.42) | — | |
| SCHEMBL6551232 | 0.67 | NOTUM (0.35) | — | |
| SCHEMBL32691742 | 0.66 | NOTUM (0.36) | — | |
| Choline SCHEMBL7044650 | 0.66 | MEN1 (0.32) | — | |
| SCHEMBL6238088 | 0.64 | — | — | |
| Choline SCHEMBL156119 | 0.64 | HTR2A (0.38) | — | |
| Choline SCHEMBL7041896 | 0.64 | CSNK2A1 (0.38) | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6660494-B2 | Detecting phosphatidylcholine-specific phospholipase-C enzyme via incorporation of 3-indoxyl choline phosphate into substrate | BIOSYNTH AG (CH) | 2003-12-09 | — | — | US | disclosed |
| EP-1219628-B1 | Novel substrates for detection of microbial metabolites | BIOSYNTH AG (CH) | 2003-04-02 | — | — | EP | disclosed |
| US-20020151725-A1 | Detection of microbial metabolites | BIOYNTH AG (CH) | 2002-10-17 | — | — | US | disclosed |
| EP-1219628-A1 | Novel substrates for detection of microbial metabolites | Biosynth AG (CH) | 2002-07-03 | — | — | EP | disclosed |