⚠ 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 | |
|---|---|---|---|---|
| Ammonia Solution, Strong SCHEMBL27910963 | 0.96 | — | — | |
| SCHEMBL28490479 | 0.96 | — | — | |
| SCHEMBL29176370 | 0.96 | — | — | |
| SCHEMBL11521407 | 0.72 | — | — | |
| SCHEMBL11521408 | 0.72 | — | — | |
| SCHEMBL28228816 | 0.69 | — | — | |
| SCHEMBL28379437 | 0.69 | — | — | |
| SCHEMBL29417343 | 0.67 | — | — | |
| SCHEMBL1087685 | 0.67 | — | — | |
| SCHEMBL1724327 | 0.67 | — | — |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9586907-B2 | Isothiocyanate compounds, pharmaceutical compositions, and uses thereof | RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) | 2017-03-07 | — | — | US | disclosed |
| US-20150246887-A1 | ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF | RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY | 2015-09-03 | — | — | US | disclosed |
| US-8859798-B2 | Isothiocyanate compounds, pharmaceutical compositions, and uses thereof | RUTGERS, THE STATE UNIVERSITY OF NEW JERSEY (US) | 2014-10-14 | — | — | US | disclosed |
| CN-103588793-A | Complex type sustained/controlled release urea fertilizer | WANG ZHENYI | 2014-02-19 | — | — | CN | disclosed |
| US-20090291989-A1 | ISOTHIOCYANATE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF | UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) | 2009-11-26 | — | — | US | disclosed |
| US-5885991-A | CONTACTING MICROBIAL HABITAT WITH 1,2,3-BENZATRIAZINE-4(3H)ONE DERIVATIVES AN ANTIMICROBIAL AGENT | THE DOW CHEMICAL COMPANY (US) | 1999-03-23 | — | — | US | disclosed |
| EP-0317912-A3 | PROCESS FOR THE PREPARATION OF 1-THIOCYANATOMETHYL ETHERS | BASF Aktiengesellschaft (DE) | 1991-02-06 | — | — | EP | disclosed |
| EP-0317912-A2 | Process for the preparation of 1-thiocyanatomethyl ethers | BASF Aktiengesellschaft (DE) | 1989-05-31 | — | — | EP | disclosed |