⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1961598 | 0.95 | SIRT2 (0.33) | — | |
| Hydrochloric Acid SCHEMBL28376541 | 0.95 | SIRT2 (0.30) | — | |
| SCHEMBL28651557 | 0.95 | SIRT2 (0.33) | — | |
| SCHEMBL18222228 | 0.95 | SIRT2 (0.33) | — | |
| Bromide SCHEMBL28372064 | 0.95 | SIRT2 (0.30) | — | |
| SCHEMBL11515632 | 0.95 | SIRT2 (0.33) | — | |
| Fluoride SCHEMBL184628 | 0.95 | SIRT2 (0.33) | — | |
| SCHEMBL29069414 | 0.95 | SIRT2 (0.33) | — | |
| SCHEMBL3308393 | 0.95 | HSD17B10 (0.32) | — | |
| SCHEMBL1962071 | 0.91 | HSD17B10 (0.33) | — |
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-102977091-B | Fragrance alkyloyl tetrahydro-beta-carboline and the application of derivative in treatment metabolic disease thereof | EAST CHINA NORMAL UNIVERSITY (CN) | 2016-03-09 | — | — | CN | disclosed |
| CN-102977092-B | Fragrance alkyloyl tetrahydro-beta-carboline and the application of derivative in treatment malignant tumour thereof | EAST CHINA NORMAL UNIVERSITY (CN) | 2016-02-24 | — | — | CN | disclosed |