⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL17466062 | 0.68 | AGTR1 (0.32) | — | |
| SCHEMBL30018244 | 0.68 | AGTR1 (0.32) | — | |
| SCHEMBL6293603 | 0.67 | — | — | |
| SCHEMBL2353732 | 0.65 | — | — | |
| SCHEMBL7010710 | 0.63 | ALDH1A1 (0.36) | — | |
| SCHEMBL18302718 | 0.63 | GAA (0.32) | — | |
| SCHEMBL743582 | 0.63 | CYP3A4 (0.36) | — | |
| SCHEMBL30543313 | 0.63 | GAA (0.32) | — | |
| SCHEMBL30664072 | 0.63 | CYP3A4 (0.36) | — | |
| SCHEMBL15351577 | 0.63 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20050197354-A1 | 4-[[4-[(2,6-dichloro-phenyl)methyl]-6-[[2-(1-pyrrolidinyl)ethyl]amino]-2-pyrimidinyl]amino]benzonitrile; 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzamide, N1-oxide combined with another retrovirus inhibitor; viricides; treatment of AIDS | ANDRIES KOENRAAD JOZEF L M (BE) | 2005-09-08 | — | — | US | claimed |