⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL65054 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL1700097 | 0.96 | GNAI3 (0.42) | — | |
| Hydrochloric Acid SCHEMBL9523475 | 0.96 | — | — | |
| Hydrochloric Acid SCHEMBL8080295 | 0.93 | GNAI3 (0.41) | — | |
| SCHEMBL23742333 | 0.87 | GNAI3 (0.33) | — | |
| SCHEMBL11378108 | 0.87 | — | — | |
| Piperazine SCHEMBL27754025 | 0.85 | PHGDH (0.35) | — | |
| Bicarbonate SCHEMBL16668986 | 0.85 | CYP1A2 (0.46) | — | |
| Propylamine SCHEMBL28131740 | 0.83 | GNAI3 (0.45) | — | |
| P-Xylene SCHEMBL28974549 | 0.81 | OPRM1 (0.44) | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6417195-B1 | LIBRARIES AND COMBINATORIAL CHEMISTRY | LION BIOSCIENCE AG (DE) | 2002-07-09 | — | — | US | claimed |
| US-5916899-A | SOLID PHASE SYNTHESIS, REACTING PROTECTED AMINO ACID WITH SOLID SUPPORT; FORMING IMINE BY REACTION WITH ALDEHYDE, CYCLIZATION WITH ANHYDRIDE, CLEAVAGE AND DEPROTECTION. | TREGA BIOSCIENCES, INC. (US) | 1999-06-29 | — | — | US | claimed |
| US-5874443-A | BIOSYNTHESIS | TREGA BIOSCIENCES, INC. (US) | 1999-02-23 | — | — | US | claimed |
| EP-1155001-A4 | ISOQUINOLINE DERIVATIVES AND ISOQUINOLINE COMBINATORIAL LIBRARIES | LION BIOSCIENCE AG (DE) | 2003-05-28 | — | — | EP | disclosed |
| US-6417195-B1 | LIBRARIES AND COMBINATORIAL CHEMISTRY | LION BIOSCIENCE AG (DE) | 2002-07-09 | — | — | US | disclosed |
| EP-1155001-A1 | ISOQUINOLINE DERIVATIVES AND ISOQUINOLINE COMBINATORIAL LIBRARIES | TREGA BIOSCIENCES, INC. (US) | 2001-11-21 | — | — | EP | disclosed |
| WO-2000050406-A1 | ISOQUINOLINE DERIVATIVES AND ISOQUINOLINE COMBINATORIAL LIBRARIES | LION BIOSCIENCE AG (DE) | 2000-08-31 | — | — | WO | disclosed |
| US-5916899-A | SOLID PHASE SYNTHESIS, REACTING PROTECTED AMINO ACID WITH SOLID SUPPORT; FORMING IMINE BY REACTION WITH ALDEHYDE, CYCLIZATION WITH ANHYDRIDE, CLEAVAGE AND DEPROTECTION. | TREGA BIOSCIENCES, INC. (US) | 1999-06-29 | — | — | US | disclosed |
| US-5874443-A | BIOSYNTHESIS | TREGA BIOSCIENCES, INC. (US) | 1999-02-23 | — | — | US | disclosed |