Known targets — ChEMBL curated mechanism
GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQ
The experimentally established mechanism targets of Water. 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 | |
|---|---|---|---|---|
| ▸ | CYP4F2 | P78329 | 2/20 | 0.49 |
| ▸ | CYP4A11 | Q02928 | 2/20 | 0.49 |
| ▸ | F2RL1 | P55085 | 1/20 | 0.47 |
| ▸ | ADRB2 | P07550 | 1/20 | 0.47 |
| ▸ | ADRB1 | P08588 | 1/20 | 0.47 |
| ▸ | IDO1 | P14902 | 1/20 | 0.46 |
| ▸ | EPHX2 | P34913 | 1/20 | 0.45 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.45 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.44 |
| ▸ | LMNA | P02545 | 1/20 | 0.44 |
| ▸ | MAPT | P10636 | 1/20 | 0.44 |
| ▸ | HTT | P42858 | 1/20 | 0.44 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.44 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.44 |
| ▸ | CA12 | O43570 | 1/20 | 0.43 |
| ▸ | CA7 | P43166 | 1/20 | 0.43 |
| ▸ | CA9 | Q16790 | 1/20 | 0.43 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.43 |
| ▸ | TSHR | P16473 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL22922181 | 0.88 | CYP4F2 (0.59) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| Water SCHEMBL27633398 | 0.82 | CYP4F2 (0.70) | CYP4F2CYP4A11EPHX2HRH3LMNA | |
| SCHEMBL8508610 | 0.81 | CYP4F2 (0.53) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| SCHEMBL12419941 | 0.81 | CYP4F2 (0.53) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| SCHEMBL1587088 | 0.81 | FFAR1 (0.59) | CYP4F2CYP4A11F2RL1ALDH1A1LMNA | |
| 4-Hydroxyhydrocinnamic Acid Methyl Ester SCHEMBL95254 | 0.81 | HDAC2 (0.53) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| SCHEMBL1410420 | 0.81 | CYP4A11 (0.56) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| SCHEMBL2569441 | 0.81 | L3MBTL1 (0.55) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| SCHEMBL3679325 | 0.81 | CYP4A11 (0.72) | CYP4F2CYP4A11F2RL1ADRB2ADRB1 | |
| Water SCHEMBL27733177 | 0.80 | SIRT2 (0.50) | CYP4F2CYP4A11ALDH1A1LMNACA12 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102348682-A | 1,1,1-trifluoro-2-hydroxypropyl compounds | HOFFMANN LA ROCHE | 2012-02-08 | — | — | CN | disclosed |
| CN-101970394-A | Novel cyclic hydrocarbon compounds for the treatment of diseases | LEO PHARMA AS | 2011-02-09 | — | — | CN | disclosed |