Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CES2 | O00748 | 3/20 | 0.65 |
| ▸ | CES1 | P23141 | 3/20 | 0.65 |
| ▸ | TSHR | P16473 | 2/20 | 0.62 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.62 |
| ▸ | CA1 | P00915 | 2/20 | 0.59 |
| ▸ | CA2 | P00918 | 2/20 | 0.59 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.55 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.55 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.55 |
| ▸ | ATM | Q13315 | 1/20 | 0.55 |
| ▸ | GSK3B | P49841 | 2/20 | 0.54 |
| ▸ | SRD5A2 | P31213 | 1/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.52 |
| ▸ | LMNA | P02545 | 2/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.52 |
| ▸ | MAPT | P10636 | 1/20 | 0.52 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.47 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.46 |
| ▸ | ERCC5 | P28715 | 1/20 | 0.46 |
| ▸ | FEN1 | P39748 | 1/20 | 0.46 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 | |
|---|---|---|---|---|
| SCHEMBL5757987 | 1.00 | CES2 (0.65) | CES2CES1TSHRALOX15CA1 | |
| SCHEMBL1854 | 1.00 | CES2 (0.65) | CES2CES1TSHRALOX15CA1 | |
| Bromide SCHEMBL28583978 | 0.97 | CES2 (0.62) | CES2CES1TSHRALOX15CA1 | |
| Hydrochloric Acid SCHEMBL5565187 | 0.97 | CES2 (0.62) | CES2CES1TSHRALOX15CA1 | |
| Ammonia Solution, Strong SCHEMBL28864885 | 0.97 | CES2 (0.62) | CES2CES1TSHRALOX15CA1 | |
| SCHEMBL7349867 | 0.95 | CES2 (0.59) | CES2CES1TSHRALOX15CA1 | |
| SCHEMBL2902010 | 0.92 | CES2 (0.56) | CES2CES1TSHRALOX15CA1 | |
| SCHEMBL8772442 | 0.92 | MAPK1 (0.67) | CES2CES1TSHRALOX15CA1 | |
| Chloroform SCHEMBL28064326 | 0.92 | CES2 (0.56) | CES2CES1TSHRALOX15CA1 | |
| Acetone SCHEMBL28066930 | 0.92 | CES2 (0.56) | CES2CES1TSHRALOX15CA1 |
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-9673030-B2 | Computer readable storage mediums, methods and systems for normalizing chemical profiles in biological or medical samples detected by mass spectrometry | EMORY UNIVERSITY (US) | 2017-06-06 | — | — | US | disclosed |
| US-20110282587-A1 | COMPUTER READABLE STORAGE MEDIUMS, METHODS AND SYSTEMS FOR NORMALIZING CHEMICAL PROFILES IN BIOLOGICAL OR MEDICAL SAMPLES DETECTED BY MASS SPECTROMETRY | EMORY UNIVERSITY (US) | 2011-11-17 | — | — | US | disclosed |