⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27742729 | 0.83 | SCN1A (0.30) | — | |
| SCHEMBL27721977 | 0.83 | SCN1A (0.30) | — | |
| SCHEMBL27722011 | 0.83 | SCN1A (0.30) | — | |
| SCHEMBL3967084 | 0.78 | NR1H2 (0.37) | — | |
| SCHEMBL28776242 | 0.75 | DRD3 (0.30) | — | |
| SCHEMBL27722000 | 0.74 | KEAP1 (0.38) | — | |
| SCHEMBL28058927 | 0.69 | SMN1; SMN2 (0.35) | — | |
| SCHEMBL28058913 | 0.69 | SMN1; SMN2 (0.35) | — | |
| SCHEMBL27721972 | 0.68 | CHRM1 (0.36) | — | |
| SCHEMBL28058929 | 0.68 | DRD3 (0.31) | — |
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-101309918-B | [4-(benzo[b]thiophen-2-yl)-pyrimidin-2-yl]-amine derivatives as ikk-beta inhibitors for the treatment of cancer and inflammatory diseases | LILLY CO ELI | 2010-12-29 | — | — | CN | disclosed |
| CN-101309918-A | [4-(benzo[b]thiophen-2-yl)-pyrimidin-2-yl]-amine derivatives as ikk-beta inhibitors for the treatment of cancer and inflammatory diseases | LILLY CO ELI (US) | 2008-11-19 | — | — | CN | disclosed |