⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL164343 | 0.62 | — | — | |
| SCHEMBL1029969 | 0.62 | — | — | |
| SCHEMBL958684 | 0.59 | — | — | |
| SCHEMBL183452 | 0.56 | — | — | |
| SCHEMBL30986994 | 0.56 | — | — | |
| SCHEMBL8078568 | 0.54 | ALDH1A1 (0.30) | — | |
| Alcohol SCHEMBL6049729 | 0.54 | — | — | |
| Propane SCHEMBL286506 | 0.53 | — | — | |
| Propane SCHEMBL10956924 | 0.53 | TSHR (0.43) | — | |
| Propane SCHEMBL9248656 | 0.53 | TSHR (0.43) | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20100082306-A1 | System and method of computing the nature of atoms and molecules using classical physical laws | BLACKLIGHT POWER, INC. | 2010-04-01 | — | — | US | disclosed |
| US-7038070-B2 | Preparation of preparing substituted indanones | BASELL POLYOLEFINE GMBH (DE) | 2006-05-02 | — | — | US | disclosed |
| US-6963017-B2 | Preparation of preparing substituted indanones | BASELL POLYOLEFINE GMBH (DE) | 2005-11-08 | — | — | US | disclosed |
| EP-0968158-B1 | METHOD OF PREPARING SUBSTITUTED INDANONES, THE SUBSTITUTED INDANONES AND METALLOCENES PREPARED THEREFROM | BASELL POLYOLEFINE GMBH (DE) | 2005-08-10 | — | — | EP | disclosed |
| US-20050033076-A1 | Preparation of preparing substituted indanones | EQUISTAR CHEMICALS, LP | 2005-02-10 | — | — | US | disclosed |
| US-20030009046-A1 | Preparation of preparing substituted indanones | EQUISTAR CHEMICALS, LP | 2003-01-09 | — | — | US | disclosed |