⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2661168 | 0.62 | — | — | |
| SCHEMBL11042233 | 0.60 | — | — | |
| SCHEMBL8183936 | 0.60 | — | — | |
| SCHEMBL28604506 | 0.55 | CASP6 (0.31) | — | |
| Fluoride SCHEMBL27823478 | 0.54 | CASP6 (0.30) | — | |
| Hydrogen Peroxide SCHEMBL28709584 | 0.48 | MEN1 (0.60) | — | |
| Hydrogen Peroxide SCHEMBL28789390 | 0.46 | ALDH1A1 (0.72) | — | |
| Bicarbonate SCHEMBL11407408 | 0.43 | MEN1 (0.50) | — | |
| SCHEMBL492657 | 0.43 | — | — | |
| Bicarbonate SCHEMBL4713896 | 0.43 | CA5A (0.73) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0447421-B1 | PREPARATION OF 2-(CHLORO, BROMO OR NITRO)-4-(ALKYLSULFONYL)BENZOIC ACIDS AND INTERMEDIATES | ZENECA INC (US) | 1993-12-15 | — | — | EP | disclosed |
| US-5157150-A | Preparation of 2-(chloro, bromo or nitro)-4-(alkylsulfonyl)benzoic acids and intermediates | IMPERIAL CHEMICAL INDUSTRIES PLC (GB) | 1992-10-20 | — | — | US | disclosed |
| EP-0447421-A1 | PREPARATION OF 2-(CHLORO, BROMO OR NITRO)-4-(ALKYLSULFONYL)BENZOIC ACIDS AND INTERMEDIATES. | ICI AMERICA INC (US) | 1991-09-25 | — | — | EP | disclosed |
| US-5008448-A | Preparation of 2-(chloro, bromo or nitro)-4-(alkyl-sulfonyl)benzoic acids and intermediates | ICI AMERICAS INC. (US) | 1991-04-16 | — | — | US | disclosed |
| WO-1990006301-A1 | PREPARATION OF 2-(CHLORO, BROMO OR NITRO)-4-(ALKYLSULFONYL)BENZOIC ACIDS AND INTERMEDIATES | ICI AMERICAS INC. (US) | 1990-06-14 | — | — | WO | disclosed |