Predicted protein targets (top 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTGS2 | P35354 | 1/20 | 0.47 |
| ▸ | RECQL | P46063 | 1/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.35 |
| ▸ | IDO1 | P14902 | 2/20 | 0.35 |
| ▸ | CA2 | P00918 | 5/20 | 0.35 |
| ▸ | APP | P05067 | 1/20 | 0.34 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.34 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.34 |
| ▸ | MMP8 | P22894 | 2/20 | 0.34 |
| ▸ | MMP12 | P39900 | 2/20 | 0.34 |
| ▸ | MMP13 | P45452 | 2/20 | 0.34 |
| ▸ | SIGMAR1 | Q99720 | 1/20 | 0.34 |
| ▸ | CA1 | P00915 | 3/20 | 0.34 |
| ▸ | CA4 | P22748 | 1/20 | 0.34 |
| ▸ | CA9 | Q16790 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 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 | |
|---|---|---|---|---|
| SCHEMBL11690780 | 0.89 | PTGS2 (0.55) | PTGS2RECQLCA2CYP1A2CYP2D6 | |
| SCHEMBL12188936 | 0.80 | PTGS2 (0.49) | PTGS2RECQLCA2SMN1; SMN2 | |
| SCHEMBL2044233 | 0.80 | RECQL (0.67) | PTGS2RECQLCYP3A4CA2CA1 | |
| SCHEMBL13160841 | 0.80 | KMT2A (0.50) | PTGS2RECQLCYP3A4IDO1CA2 | |
| SCHEMBL5060819 | 0.78 | PTGS2 (0.47) | PTGS2RECQLIDO1CA2MMP8 | |
| SCHEMBL20495284 | 0.78 | PTGS2 (0.47) | PTGS2RECQLCA2CA1CA4 | |
| SCHEMBL5725397 | 0.78 | RECQL (0.64) | RECQLCYP3A4IDO1CA2CA1 | |
| SCHEMBL22250391 | 0.78 | ESR1 (0.54) | PTGS2RECQLCYP3A4CA2SIGMAR1 | |
| SCHEMBL19265022 | 0.78 | PTGS2 (0.47) | PTGS2RECQLCA2MMP8MMP12 | |
| SCHEMBL3132188 | 0.78 | RECQL (0.39) | RECQLCYP3A4IDO1CA2APP |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3696174-A1 | HETEROCYCLIC MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2020-08-19 | — | — | EP | disclosed |
| EP-3012250-B1 | ISOQUINOLINE MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | VERTEX PHARMA (US) | 2017-11-08 | — | — | EP | disclosed |
| EP-3208272-A1 | HETEROCYCLIC MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS | Vertex Pharmaceuticals Incorporated (US) | 2017-08-23 | — | — | EP | disclosed |
| EP-2395002-A1 | Pharmaceutical composition containing a heterocyclic modulator of ATP-binding cassette transporters. | Vertex Pharmaceuticals Incorporated (US) | 2011-12-14 | — | — | EP | disclosed |