⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL558262 | 0.78 | AKT1 (0.35) | — | |
| SCHEMBL558261 | 0.75 | AKT1 (0.35) | — | |
| SCHEMBL7453710 | 0.72 | — | — | |
| SCHEMBL4971002 | 0.71 | MAPT (0.36) | — | |
| SCHEMBL17354059 | 0.71 | PTPRC (0.33) | — | |
| SCHEMBL1521877 | 0.66 | — | — | |
| SCHEMBL558883 | 0.64 | — | — | |
| SCHEMBL2420409 | 0.62 | — | — | |
| SCHEMBL20985612 | 0.60 | — | — | |
| Pyrazine SCHEMBL28088037 | 0.59 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-6756378-B2 | BENZYL -UREA, -THIOUREA, OR -GUANIDINE DERIVATIVES THAT INHIBIT THE BINDING OF LIGANDS TO ALPHA 4 BETA 1 INTEGRIN (VLA-4) | PHARMACOPEIA DRUG DISCOVERY, INC. | 2004-06-29 | — | — | US | disclosed |
| US-20030078249-A1 | VLA-4 inhibitor compounds | DAIICHI PHARMACEUTICAL CO., LTD. (JP) | 2003-04-24 | — | — | US | disclosed |