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 | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 1/20 | 0.49 |
| ▸ | DNM1 | Q05193 | 2/20 | 0.48 |
| ▸ | CHRNA7 | P36544 | 7/20 | 0.47 |
| ▸ | CHRNB4 | P30926 | 5/20 | 0.47 |
| ▸ | CHRNA3 | P32297 | 5/20 | 0.47 |
| ▸ | MEN1 | O00255 | 2/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.47 |
| ▸ | TP53 | P04637 | 2/20 | 0.47 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.46 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.46 |
| ▸ | HTT | P42858 | 2/20 | 0.46 |
| ▸ | CHRNB2 | P17787 | 3/20 | 0.42 |
| ▸ | CHRNA4 | P43681 | 3/20 | 0.42 |
| ▸ | BCHE | P06276 | 1/20 | 0.41 |
| ▸ | ACHE | P22303 | 1/20 | 0.41 |
| ▸ | SIGMAR1 | Q99720 | 1/20 | 0.38 |
| ▸ | SLC22A1 | O15245 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL8530421 | 0.98 | CYP1A2 (0.47) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| SCHEMBL5944476 | 0.98 | DNM1 (0.50) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| Bromide SCHEMBL28696489 | 0.96 | DNM1 (0.52) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| Hydrochloric Acid SCHEMBL8530459 | 0.96 | KDM4E (0.52) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| SCHEMBL8568870 | 0.96 | CYP1A2 (0.49) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| SCHEMBL19244149 | 0.96 | CHRNA7 (0.50) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| Bromide SCHEMBL25283625 | 0.94 | CHRNA7 (0.50) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| Hydrochloric Acid SCHEMBL8530474 | 0.94 | MEN1 (0.50) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| SCHEMBL7630847 | 0.94 | CYP1A2 (0.47) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 | |
| Water SCHEMBL235918 | 0.93 | DNM1 (0.50) | CYP1A2DNM1CHRNA7CHRNB4CHRNA3 |
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 |