Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA12 | O43570 | 1/20 | 0.47 |
| ▸ | CA1 | P00915 | 1/20 | 0.47 |
| ▸ | CA2 | P00918 | 1/20 | 0.47 |
| ▸ | CA7 | P43166 | 1/20 | 0.47 |
| ▸ | CA9 | Q16790 | 1/20 | 0.47 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.47 |
| ▸ | TSHR | P16473 | 4/20 | 0.45 |
| ▸ | TP53 | P04637 | 1/20 | 0.45 |
| ▸ | DRD4 | P21917 | 1/20 | 0.39 |
| ▸ | GAA | P10253 | 2/20 | 0.37 |
| ▸ | NR4A1 | P22736 | 1/20 | 0.35 |
| ▸ | NPC1 | O15118 | 2/20 | 0.34 |
| ▸ | RAB9A | P51151 | 1/20 | 0.34 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.33 |
| ▸ | MAPT | P10636 | 3/20 | 0.33 |
| ▸ | MEN1 | O00255 | 2/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.33 |
| ▸ | THRB | P10828 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL31505704 | 1.00 | CA12 (0.47) | CA12CA1CA2CA7CA9 | |
| SCHEMBL2087980 | 0.81 | HSP90AA1 (0.48) | TSHRTP53KDM4EMEN1ALDH1A1 | |
| SCHEMBL28006279 | 0.79 | HSP90AA1 (0.47) | TSHRTP53KDM4EMEN1ALDH1A1 | |
| SCHEMBL30988470 | 0.78 | HSD17B10 (0.46) | CA12CA1CA2CA7CA9 | |
| SCHEMBL30844891 | 0.76 | PPARG (0.42) | MAPTALDH1A1KMT2ATDP1HSP90AA1 | |
| SCHEMBL29001084 | 0.76 | ALDH1A1 (0.45) | TSHRGAANR4A1KDM4EMAPT | |
| SCHEMBL3367275 | 0.76 | PPARG (0.42) | MAPTALDH1A1KMT2ATDP1HSP90AA1 | |
| SCHEMBL30662001 | 0.76 | ALDH1A1 (0.45) | TSHRGAANR4A1KDM4EMAPT | |
| SCHEMBL30078218 | 0.76 | NR4A1 (0.35) | GAANR4A1KDM4EMAPTMEN1 | |
| SCHEMBL10892274 | 0.76 | CA12 (0.47) | CA12CA1CA2CA7CA9 |
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 |
|---|---|---|---|---|---|---|---|
| CN-111433204-A | Process for the preparation of (3S) -3- (4-chloro-3- { [ (2S,3R) -2- (4-chlorophenyl) -4,4, 4-trifluoro-3-methylbutyryl ] amino } phenyl) -3-cyclopropylpropionic acid and crystalline forms thereof for use as a pharmaceutically active substance | 拜耳制药股份公司 | 2020-07-17 | — | — | CN | disclosed |
| CN-103261186-A | Dimeric IAP inhibitors | NOVARTIS AG | 2013-08-21 | — | — | CN | disclosed |