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.
⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 SCHEMBL7133976 | 0.94 | — | — | |
| Water SCHEMBL914750 | 0.94 | — | — | |
| Potassium Ion SCHEMBL663592 | 0.94 | — | — | |
| Water SCHEMBL913454 | 0.94 | — | — | |
| SCHEMBL37261 | 0.94 | — | — | |
| Water SCHEMBL7035806 | 0.89 | — | — | |
| Water SCHEMBL914074 | 0.89 | — | — | |
| Water SCHEMBL914667 | 0.89 | — | — | |
| Potassium Ion SCHEMBL665046 | 0.89 | — | — | |
| Water SCHEMBL916079 | 0.89 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-6124107-A | SCREENING FOR FIBRINOGEN CLEAVAGE PEPTIDES IN A SAMPLE OF A BODY FLUID; MIXING SAMPLE WITH ANTICOAGULENT, CENTRIFUGING, RECOVERING SUPERNATANT, INCUBATE WITH ANTIBODIES, SCREENING FOR ANTIBODY/PEPTIDE COMPLEX | MERCK & CO., INC. (US) | 2000-09-26 | — | — | US | disclosed |
| WO-1996014580-A1 | ASSAY FOR MARKER OF HUMAN POLYMORPHONUCLEAR LEUKOCYTE ELASTASE ACTIVITY | MERCK & CO., INC. (US) | 1996-05-17 | — | — | WO | disclosed |
| EP-0345906-A2 | Unique elastase induced fibrinogen cleavage site antigens | MERCK & CO. INC. (US) | 1989-12-13 | — | — | EP | disclosed |