Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 5/20 | 0.49 |
| ▸ | ESR1 | P03372 | 4/20 | 0.49 |
| ▸ | CYP1A2 | P05177 | 3/20 | 0.49 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.49 |
| ▸ | LMNA | P02545 | 2/20 | 0.49 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.49 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.49 |
| ▸ | NR1H2 | P55055 | 1/20 | 0.49 |
| ▸ | RNASEL | Q05823 | 1/20 | 0.49 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.49 |
| ▸ | CHRM2 | P08172 | 3/20 | 0.42 |
| ▸ | CHRM1 | P11229 | 2/20 | 0.41 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.41 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.41 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.41 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.41 |
| ▸ | S1PR4 | O95977 | 1/20 | 0.40 |
| ▸ | S1PR1 | P21453 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| SCHEMBL5262276 | 0.80 | S1PR1 (0.37) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL3525214 | 0.77 | ESR1 (0.44) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL3654422 | 0.77 | TSHR (0.50) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL4496293 | 0.75 | TSHR (0.51) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL28264509 | 0.74 | ESR1 (0.54) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL27315973 | 0.74 | PIN1 (0.47) | TSHRCYP2C19SMN1; SMN2CHRM2CHRM1 | |
| SCHEMBL12708518 | 0.72 | ESR1 (0.48) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL30309035 | 0.71 | ALDH1A1 (0.44) | TSHRESR1CYP1A2MAPK1LMNA | |
| SCHEMBL28137293 | 0.71 | TSHR (0.51) | TSHRCYP1A2MAPK1LMNACYP2C19 | |
| SCHEMBL27596964 | 0.70 | ALDH1A1 (0.42) | TSHRCYP1A2MAPK1LMNACYP2C19 |
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 |
|---|---|---|---|---|---|---|---|
| EP-1034164-A4 | SUBSTITUTED BETA-ALANINE DERIVATIVES AS CELL ADHESION INHIBITORS | MERCK & CO INC (US) | 2001-07-11 | — | — | EP | disclosed |
| EP-1034164-A1 | SUBSTITUTED BETA-ALANINE DERIVATIVES AS CELL ADHESION INHIBITORS | Merck & Co., Inc. (US) | 2000-09-13 | — | — | EP | disclosed |
| WO-1999026921-A1 | SUBSTITUTED β-ALANINE DERIVATIVES AS CELL ADHESION INHIBITORS | MERCK & CO., INC. (US) | 1999-06-03 | — | — | WO | disclosed |