Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.55 |
| ▸ | NQO2 | P16083 | 1/20 | 0.45 |
| ▸ | CYP1A1 | P04798 | 4/20 | 0.42 |
| ▸ | CYP1B1 | Q16678 | 4/20 | 0.42 |
| ▸ | CYP3A4 | P08684 | 3/20 | 0.41 |
| ▸ | ABL1 | P00519 | 1/20 | 0.40 |
| ▸ | ABCB1 | P08183 | 1/20 | 0.40 |
| ▸ | BCR | P11274 | 1/20 | 0.40 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.40 |
| ▸ | TAAR1 | Q96RJ0 | 1/20 | 0.39 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.38 |
| ▸ | CYP2E1 | P05181 | 2/20 | 0.38 |
| ▸ | CYP2C8 | P10632 | 2/20 | 0.38 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.38 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.38 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.38 |
| ▸ | CYP4B1 | P13584 | 2/20 | 0.38 |
| ▸ | CYP2B6 | P20813 | 2/20 | 0.38 |
| ▸ | CYP3A5 | P20815 | 2/20 | 0.38 |
| ▸ | CYP2A7 | P20853 | 2/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL168353 | 0.89 | ALDH1A1 (0.69) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL12093245 | 0.87 | ALDH1A1 (0.46) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL186502 | 0.84 | ALDH1A1 (0.59) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL257740 | 0.82 | ALDH1A1 (0.40) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| Methane SCHEMBL28126699 | 0.81 | ALDH1A1 (0.56) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL4043764 | 0.81 | ALDH1A1 (0.50) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL30214003 | 0.78 | CA1 (0.55) | ALDH1A1CYP1A1CYP1B1CYP3A4ABL1 | |
| SCHEMBL522123 | 0.78 | CA1 (0.55) | ALDH1A1CYP1A1CYP1B1CYP3A4ABL1 | |
| SCHEMBL30516653 | 0.78 | ALDH1A1 (0.46) | ALDH1A1NQO2CYP1A1CYP1B1CYP3A4 | |
| SCHEMBL1689762 | 0.78 | NFE2L2 (0.59) | ALDH1A1CYP3A4CA1CA2 |
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-6645939-B1 | Very late antigen-4 (VLA) integrin antagonists; antiallergens, antiasthmatics, and antiinflammatory agents; multiple sclerosis, autoimmune disease treatment | MERCK & CO., INC. | 2003-11-11 | — | — | US | disclosed |
| WO-2000071572-A1 | SUBSTITUTED BETA-ALANINE DERIVATIVES AS CELL ADHESION INHIBITORS | MERCK & CO., INC. (US) | 2000-11-30 | — | — | WO | disclosed |