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 14)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PAM | P19021 | 1/20 | 0.42 |
| ▸ | HTR2A | P28223 | 3/20 | 0.40 |
| ▸ | CHRNB4 | P30926 | 2/20 | 0.38 |
| ▸ | CHRNA3 | P32297 | 2/20 | 0.38 |
| ▸ | CHRNA7 | P36544 | 2/20 | 0.38 |
| ▸ | CHRNA10 | Q9GZZ6 | 1/20 | 0.38 |
| ▸ | CHRNA9 | Q9UGM1 | 1/20 | 0.38 |
| ▸ | IDO1 | P14902 | 2/20 | 0.38 |
| ▸ | RAB9A | P51151 | 1/20 | 0.37 |
| ▸ | PTGER4 | P35408 | 1/20 | 0.36 |
| ▸ | PTGER3 | P43115 | 1/20 | 0.36 |
| ▸ | PTGER2 | P43116 | 1/20 | 0.36 |
| ▸ | SIGMAR1 | Q99720 | 2/20 | 0.36 |
| ▸ | MAOB | P27338 | 1/20 | 0.36 |
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 SCHEMBL8679947 | 1.00 | PAM (0.42) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| SCHEMBL2744951 | 0.85 | HTR2A (0.50) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| Water SCHEMBL7807739 | 0.77 | CHRM2 (0.50) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| Water SCHEMBL8679126 | 0.77 | CHRM2 (0.50) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| SCHEMBL11081808 | 0.77 | DNM1 (0.54) | HTR2ACHRNA7CHRNA10CHRNA9 | |
| Hydrochloric Acid SCHEMBL32674559 | 0.76 | KMT2A (0.55) | HTR2ACHRNA7CHRNA10CHRNA9 | |
| Hydrochloric Acid SCHEMBL8070951 | 0.76 | KMT2A (0.55) | HTR2ACHRNA7CHRNA10CHRNA9 | |
| SCHEMBL5168468 | 0.75 | CHRM2 (0.51) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| SCHEMBL12970937 | 0.75 | CHRM2 (0.51) | PAMHTR2ACHRNB4CHRNA3CHRNA7 | |
| Hydrochloric Acid SCHEMBL8070532 | 0.74 | KDM4E (0.48) | PAMHTR2ACHRNB4CHRNA3CHRNA7 |
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-5783358-A | BASE ION EXCHAGER CONTACTED WITH CATIONIC POLYMERIZABLE COMPOUND CONTAINING PHOTOINITIATOR | CIBA SPECIALTY CHEMICALS CORPORATION (US) | 1998-07-21 | — | — | US | disclosed |