⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7919749 | 0.80 | CYP17A1 (0.49) | — | |
| SCHEMBL28057897 | 0.78 | — | — | |
| SCHEMBL7737006 | 0.78 | CYP17A1 (0.39) | — | |
| SCHEMBL1075862 | 0.77 | CYP17A1 (0.46) | — | |
| SCHEMBL2990565 | 0.77 | — | — | |
| SCHEMBL10015535 | 0.76 | — | — | |
| Hydrochloric Acid SCHEMBL28193439 | 0.76 | CYP17A1 (0.45) | — | |
| SCHEMBL14317920 | 0.76 | — | — | |
| Bromide SCHEMBL28149516 | 0.76 | CYP17A1 (0.45) | — | |
| SCHEMBL408049 | 0.76 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-107011210-B | A kind of preparation method of 12 carbon dinitrile | 中国石化扬子石油化工有限公司 | 2018-10-02 | — | — | CN | disclosed |
| CN-107011211-B | A kind of preparation method of para-Phthalonitrile | 中国石化扬子石油化工有限公司 | 2018-10-02 | — | — | CN | disclosed |
| CN-107011210-A | A kind of preparation method of 12 carbon dinitrile | 中国石化扬子石油化工有限公司 | 2017-08-04 | — | — | CN | disclosed |
| CN-107011211-A | A kind of preparation method of para-Phthalonitrile | 中国石化扬子石油化工有限公司 | 2017-08-04 | — | — | CN | disclosed |