Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TDP1 | Q9NUW8 | 4/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.52 |
| ▸ | CTSD | P07339 | 1/20 | 0.52 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.35 |
| ▸ | TSHR | P16473 | 3/20 | 0.33 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.33 |
| ▸ | ALOX12 | P18054 | 2/20 | 0.33 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.33 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.33 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.33 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.33 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.33 |
| ▸ | HTR2B | P41595 | 1/20 | 0.33 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.33 |
| ▸ | IDO1 | P14902 | 2/20 | 0.32 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.32 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.32 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.32 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.32 |
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 | |
|---|---|---|---|---|
| SCHEMBL21851206 | 1.00 | TDP1 (0.52) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| SCHEMBL22924828 | 0.88 | HPGD (0.46) | TDP1ALDH1A1CTSDTSHRPTGS2 | |
| SCHEMBL23977356 | 0.80 | HSD17B10 (0.48) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| SCHEMBL19737269 | 0.72 | ALDH1A1 (1.00) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| Hydrazobenzene SCHEMBL51179 | 0.72 | ALDH1A1 (1.00) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| Hydrazobenzene SCHEMBL28199819 | 0.69 | ALDH1A1 (0.92) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| Hydrazobenzene SCHEMBL29066354 | 0.65 | ALDH1A1 (0.80) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| SCHEMBL21764766 | 0.64 | ALDH1A1 (0.79) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| SCHEMBL22620524 | 0.63 | ALDH1A1 (0.81) | TDP1ALDH1A1CTSDHSD17B10TSHR | |
| SCHEMBL30806211 | 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 |
|---|---|---|---|---|---|---|---|
| WO-2021147967-A1 | MACROCYCLIC COMPOUND SERVING AS KRAS INHIBITOR | 南京明德新药研发有限公司 | 2021-07-29 | — | — | WO | disclosed |