⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL22268864 | 0.90 | ACE2 (0.42) | — | |
| SCHEMBL14346655 | 0.89 | ACE2 (0.40) | — | |
| SCHEMBL14770806 | 0.82 | — | — | |
| SCHEMBL21573498 | 0.82 | — | — | |
| SCHEMBL713896 | 0.82 | — | — | |
| SCHEMBL24038487 | 0.82 | TSHR (0.39) | — | |
| SCHEMBL2507975 | 0.82 | LMNA (0.56) | — | |
| SCHEMBL24054554 | 0.81 | LMNA (0.43) | — | |
| SCHEMBL22432584 | 0.80 | — | — | |
| SCHEMBL8040558 | 0.80 | — | — |
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-8793078-B2 | Method for predicting activation energy using atomic fingerprint descriptor or atomic descriptor | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2014-07-29 | — | — | US | disclosed |
| US-20120084012-A1 | METHOD FOR PREDICTING ACTIVATION ENERGY USING ATOMIC FINGERPRINT DESCRIPTOR OR ATOMIC DESCRIPTOR | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2012-04-05 | — | — | US | disclosed |
| US-20110213558-A1 | METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2011-09-01 | — | — | US | disclosed |
| EP-2354987-A2 | METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR | Bioinformatics&Molecular Design Research Center (KR) | 2011-08-10 | — | — | EP | disclosed |
| EP-1558600-B1 | SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT | BOEHRINGER INGELHEIM PHARMA (DE) | 2008-05-07 | — | — | EP | disclosed |
| US-4046819-A | Alkylation of alkyl, cycloalkyl and aralkyl halides | UOP INC. (US) | 1977-09-06 | — | — | US | disclosed |