⚠ 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 | |
|---|---|---|---|---|
| Imidazole Acetic Acid SCHEMBL637983 | 0.81 | — | — | |
| Imidazole Acetic Acid SCHEMBL9099789 | 0.81 | GABRR1 (0.41) | — | |
| SCHEMBL6447288 | 0.81 | — | — | |
| Imidazole Acetic Acid SCHEMBL27340954 | 0.81 | — | — | |
| SCHEMBL1286676 | 0.79 | — | — | |
| SCHEMBL9238935 | 0.79 | — | — | |
| Imidazole Acetic Acid SCHEMBL45374 | 0.79 | ALDH1A1 (0.41) | — | |
| Imidazole Acetic Acid SCHEMBL2787422 | 0.79 | GABRR1 (0.40) | — | |
| Imidazole Acetic Acid SCHEMBL28497348 | 0.79 | ALDH1A1 (0.41) | — | |
| Imidazole Acetic Acid SCHEMBL27315430 | 0.79 | GABRR1 (0.40) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8311790-B2 | Reverse engineering genome-scale metabolic network reconstructions for organisms with incomplete genome annotation and developing constraints using proton flux states and numerically-determined sub-systems | UNIVERSITY OF DELAWARE (US) | 2012-11-13 | — | — | US | disclosed |
| US-20090259451-A1 | REVERSE ENGINEERING GENOME-SCALE METABOLIC NETWORK RECONSTRUCTIONS FOR ORGANISMS WITH INCOMPLETE GENOME ANNOTATION AND DEVELOPING CONSTRAINTS USING PROTON FLUX STATES AND NUMERICALLY-DETERMINED SUB-SYSTEMS | UNIVERSITY OF DELAWARE (US) | 2009-10-15 | — | — | US | disclosed |
| EP-1887081-A2 | DNA Sequences | Ceres Incorporated (US) | 2008-02-13 | — | — | EP | disclosed |