Predicted protein targets (top 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA12 | O43570 | 2/20 | 0.52 |
| ▸ | CA1 | P00915 | 2/20 | 0.52 |
| ▸ | CA9 | Q16790 | 2/20 | 0.52 |
| ▸ | KCNA3 | P22001 | 1/20 | 0.51 |
| ▸ | NQO1 | P15559 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.49 |
| ▸ | MEN1 | O00255 | 1/20 | 0.49 |
| ▸ | TP53 | P04637 | 1/20 | 0.49 |
| ▸ | TSHR | P16473 | 1/20 | 0.49 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.49 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.46 |
| ▸ | MAOA | P21397 | 1/20 | 0.45 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.45 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.45 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.45 |
| ▸ | MAOB | P27338 | 1/20 | 0.45 |
| ▸ | LMNA | P02545 | 1/20 | 0.43 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.43 |
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 | |
|---|---|---|---|---|
| SCHEMBL24523038 | 0.80 | ALDH1A1 (0.46) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL1627582 | 0.80 | CYP2A6 (0.64) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL15842820 | 0.77 | CA12 (0.55) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL31236780 | 0.77 | CA12 (0.55) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL30659694 | 0.76 | CA12 (0.51) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL17787234 | 0.76 | NQO1 (0.61) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL15843118 | 0.75 | PTGS2 (0.59) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL15842782 | 0.75 | CYP2A6 (0.67) | CA12CA1CA9KCNA3NQO1 | |
| SCHEMBL20428340 | 0.75 | ALDH1A1 (0.40) | CA1ALDH1A1MEN1TP53TSHR | |
| SCHEMBL13813784 | 0.74 | CA12 (0.52) | CA12CA1CA9KCNA3NQO1 |
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 |
|---|---|---|---|---|---|---|---|
| US-20130226549-A1 | STRUCTURE-BASED FRAGMENT HOPPING FOR LEAD OPTIMIZATION AND IMPROVEMENT IN SYNTHETIC ACCESSIBILITY | TSENG, YUFENG J. (TW) | 2013-08-29 | — | — | US | disclosed |