⚠ 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 | |
|---|---|---|---|---|
| Dimethylamine SCHEMBL28552950 | 0.97 | TSHR (0.30) | — | |
| Dimethylamine SCHEMBL3170032 | 0.97 | TSHR (0.30) | — | |
| SCHEMBL245655 | 0.91 | — | — | |
| SCHEMBL1679826 | 0.91 | — | — | |
| SCHEMBL245656 | 0.91 | — | — | |
| Hydrochloric Acid SCHEMBL27691169 | 0.88 | — | — | |
| Hydrogen Sulfide SCHEMBL27363053 | 0.88 | — | — | |
| Ethylene SCHEMBL28308303 | 0.85 | — | — | |
| Propene SCHEMBL28257923 | 0.82 | — | — | |
| Butadiene SCHEMBL28156975 | 0.80 | ALDH1A1 (0.32) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113880772-B | CDK kinase inhibitors and application thereof | 重庆医科大学 | 2023-09-08 | — | — | CN | disclosed |
| CN-113880772-A | CDK kinase inhibitor and application thereof | 重庆医科大学 | 2022-01-04 | — | — | CN | disclosed |