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 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | LTA4H | P09960 | 7/20 | 0.50 |
| ▸ | CHRNA7 | P36544 | 7/20 | 0.47 |
| ▸ | CHRNB4 | P30926 | 5/20 | 0.47 |
| ▸ | CHRNA3 | P32297 | 5/20 | 0.47 |
| ▸ | CHRNB2 | P17787 | 3/20 | 0.46 |
| ▸ | CHRNA4 | P43681 | 3/20 | 0.46 |
| ▸ | TSHR | P16473 | 1/20 | 0.44 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.43 |
| ▸ | SRD5A2 | P31213 | 1/20 | 0.42 |
| ▸ | NR1H2 | P55055 | 1/20 | 0.41 |
| ▸ | BAX | Q07812 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL8529213 | 0.96 | LTA4H (0.50) | LTA4HCHRNA7CHRNB4CHRNA3CHRNB2 | |
| SCHEMBL10455942 | 0.82 | ALDH1A1 (0.55) | LTA4HCHRNA7CHRNB4CHRNA3CHRNB2 | |
| Water SCHEMBL1973852 | 0.82 | KDM4E (0.52) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 | |
| Water SCHEMBL160569 | 0.82 | KDM4E (0.52) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 | |
| Bromide SCHEMBL11337434 | 0.81 | ALDH1A1 (0.54) | LTA4HCHRNA7CHRNB4CHRNA3CHRNB2 | |
| Hydrochloric Acid SCHEMBL11327340 | 0.81 | ALDH1A1 (0.54) | LTA4HCHRNA7CHRNB4CHRNA3CHRNB2 | |
| Water SCHEMBL28156661 | 0.80 | KDM4E (0.50) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 | |
| Ammonia Solution, Strong SCHEMBL27538381 | 0.80 | KDM4E (0.50) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 | |
| Bromide SCHEMBL3646711 | 0.80 | CHRNA7 (0.50) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 | |
| Hydrogen Sulfide SCHEMBL5998579 | 0.80 | KDM4E (0.54) | CHRNA7CHRNB4CHRNA3CHRNB2CHRNA4 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0609455-B1 | PROCESS FOR PRODUCING CRESOLS | SUMITOMO CHEMICAL CO (JP) | 1998-03-11 | — | — | EP | disclosed |
| US-5600026-A | PREVENTING THE FORMATION OF FORMALDEHYDE | SUMITOMO CHEMICAL COMPANY, LIMITED (JP) | 1997-02-04 | — | — | US | disclosed |
| EP-0609455-A1 | PROCESS FOR PRODUCING CRESOLS | SUMITOMO CHEMICAL COMPANY LIMITED (JP) | 1994-08-10 | — | — | EP | disclosed |