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 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADRB2 | P07550 | 20/20 | 0.97 |
| ▸ | ADRB1 | P08588 | 18/20 | 0.97 |
| ▸ | ADRB3 | P13945 | 16/20 | 0.97 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.97 |
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 | |
|---|---|---|---|---|
| SCHEMBL29798801 | 0.98 | ADRB2 (1.00) | ADRB2ADRB1ADRB3CHRM2 | |
| SCHEMBL1424738 | 0.98 | ADRB2 (1.00) | ADRB2ADRB1ADRB3CHRM2 | |
| SCHEMBL140370 | 0.98 | ADRB2 (1.00) | ADRB2ADRB1ADRB3CHRM2 | |
| SCHEMBL29504714 | 0.98 | ADRB2 (1.00) | ADRB2ADRB1ADRB3CHRM2 | |
| Water SCHEMBL5708336 | 0.97 | ADRB2 (0.97) | ADRB2ADRB1ADRB3CHRM2 | |
| Oxalic Acid SCHEMBL777027 | 0.95 | ADRB2 (0.94) | ADRB2ADRB1ADRB3CHRM2 | |
| Sulfuric Acid SCHEMBL774901 | 0.95 | ADRB2 (0.94) | ADRB2ADRB1ADRB3CHRM2 | |
| SCHEMBL3189935 | 0.92 | ADRB2 (0.88) | ADRB2ADRB1ADRB3CHRM2 | |
| SCHEMBL14192194 | 0.92 | ADRB2 (0.88) | ADRB2ADRB1ADRB3CHRM2 | |
| Cinnamic Acid SCHEMBL2967692 | 0.89 | ADRB2 (0.81) | ADRB2ADRB1ADRB3CHRM2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-1706371-A1 | ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS | Theravance, Inc. (US) | 2006-10-04 | — | — | EP | disclosed |
| WO-2005070872-A1 | ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS | THERAVANCE, INC. (US) | 2005-08-04 | — | — | WO | disclosed |