Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Betaine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | ADRA1A | P35348 | 1/20 | 0.38 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.38 |
| ▸ | LMNA | P02545 | 1/20 | 0.38 |
| ▸ | APEX1 | P27695 | 1/20 | 0.38 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.37 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.37 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.37 |
| ▸ | CBLB | Q13191 | 1/20 | 0.33 |
| ▸ | PAOX | Q6QHF9 | 3/20 | 0.33 |
| ▸ | BBOX1 | O75936 | 6/20 | 0.32 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.31 |
| ▸ | FOLH1 | Q04609 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL12210469 | 0.84 | KDM4E (0.50) | TSHRADRA1AALDH1A1KDM4EMAPK1 | |
| Betaine SCHEMBL5613071 | 0.82 | TSHR (0.35) | TSHRALDH1A1LMNAAPEX1CBLB | |
| Betaine SCHEMBL3946024 | 0.82 | TSHR (0.35) | TSHRALDH1A1LMNAAPEX1 | |
| Betaine SCHEMBL11160459 | 0.81 | EPHX2 (0.44) | ALDH1A1KDM4EEPHX2 | |
| Betaine SCHEMBL8018560 | 0.81 | TSHR (0.45) | TSHRALDH1A1LMNAAPEX1BBOX1 | |
| Betaine SCHEMBL8018655 | 0.81 | TSHR (0.45) | TSHRALDH1A1LMNAAPEX1BBOX1 | |
| Betaine SCHEMBL514681 | 0.79 | TSHR (0.35) | TSHRALDH1A1LMNAAPEX1 | |
| Betaine SCHEMBL10728303 | 0.78 | TSHR (0.54) | TSHRALDH1A1LMNAAPEX1KDM4E | |
| Betaine SCHEMBL2235072 | 0.78 | HTT (0.46) | TSHRALDH1A1LMNAAPEX1EPHX2 | |
| Betaine SCHEMBL2230085 | 0.78 | HTT (0.46) | TSHRALDH1A1LMNAAPEX1EPHX2 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4381980-A | FROM AN N-SUBSTITUTED ALLYLAMMONIUM COMPOUND BY CATALYTIC SULFONATION WITH SULFUROUS ACID SALT | AKADEMIE DER WISSENSCHAFTEN DER DDR (DD) | 1983-05-03 | — | — | US | disclosed |