Known targets — ChEMBL curated mechanism
ACHECHKACHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGHRH2OPRM1
The experimentally established mechanism targets of Bromide. 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 | |
|---|---|---|---|---|
| SCHEMBL13429190 | 0.86 | — | — | |
| SCHEMBL10884827 | 0.73 | CHRNA7 (0.93) | — | |
| Water SCHEMBL9979643 | 0.73 | CHRNA7 (0.93) | — | |
| SCHEMBL10884820 | 0.73 | CHRNA7 (0.93) | — | |
| Iodide SCHEMBL5050443 | 0.73 | CHRNA7 (0.93) | — | |
| Bromide SCHEMBL11250560 | 0.71 | CHRNA7 (0.72) | — | |
| SCHEMBL4906944 | 0.65 | CHRNA7 (0.41) | — | |
| SCHEMBL20960365 | 0.65 | CHRNA7 (0.41) | — | |
| SCHEMBL9414506 | 0.63 | CHRNA7 (0.39) | — | |
| Bicarbonate SCHEMBL3621286 | 0.63 | CHRNA7 (0.68) | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4094873-A | Process for preparing phosphorothioates and phenylphosphonothioates | THE DOW CHEMICAL COMPANY (US) | 1978-06-13 | — | — | US | disclosed |
| US-4092312-A | CATALYST SYSTEM OF A QUATERNARY AMMONIUM SALT AND 1,4-DIAZABICYCLO(2.2.2)OCTANE | THE DOW CHEMICAL COMPANY (US) | 1978-05-30 | — | — | US | disclosed |
| US-4028439-A | QUATERNARY AMMONIUM SALT AND IMIDAZOLE CATALYSTS | THE DOW CHEMICAL COMPANY (US) | 1977-06-07 | — | — | US | disclosed |
| US-4016225-A | WITH QUATERNARY AMMONIUM SALT AND 1,4-DIAZABICYCLO(2.2.2)OCTANE CATALYST | THE DOW CHEMICAL COMPANY (US) | 1977-04-05 | — | — | US | disclosed |
| US-3972887-A | QUATERNARY AMMONIUM SALT CATALYST | THE DOW CHEMICAL COMPANY (US) | 1976-08-03 | — | — | US | disclosed |