Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 2/20 | 0.55 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.55 |
| ▸ | ESR1 | P03372 | 2/20 | 0.48 |
| ▸ | ESR2 | Q92731 | 2/20 | 0.48 |
| ▸ | PTPN1 | P18031 | 5/20 | 0.46 |
| ▸ | GSK3B | P49841 | 2/20 | 0.46 |
| ▸ | CPA1 | P15085 | 1/20 | 0.43 |
| ▸ | CES1 | P23141 | 4/20 | 0.39 |
| ▸ | CES2 | O00748 | 3/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.34 |
| ▸ | ALOX15 | P16050 | 2/20 | 0.34 |
| ▸ | MEN1 | O00255 | 1/20 | 0.34 |
| ▸ | MAPT | P10636 | 1/20 | 0.34 |
| ▸ | HPGD | P15428 | 1/20 | 0.34 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.34 |
| ▸ | CA2 | P00918 | 1/20 | 0.34 |
| ▸ | CA4 | P22748 | 1/20 | 0.34 |
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 | |
|---|---|---|---|---|
| Bromoacetic Acid SCHEMBL7366623 | 0.88 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| SCHEMBL1045114 | 0.81 | GSK3B (0.76) | CYP3A4TDP1PTPN1GSK3BCES1 | |
| Dibromomethane SCHEMBL7950072 | 0.80 | TDP1 (0.75) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| Bicarbonate SCHEMBL11213893 | 0.80 | CYP3A4 (0.75) | CYP3A4TDP1ESR1ESR2CES1 | |
| Dibromomethane SCHEMBL5329477 | 0.80 | TDP1 (0.75) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| Bicarbonate SCHEMBL27340734 | 0.80 | CYP3A4 (0.75) | CYP3A4TDP1ESR1ESR2CES1 | |
| SCHEMBL435538 | 0.78 | CYP3A4 (0.50) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| 1,2-Dibromoethane SCHEMBL28837174 | 0.78 | TDP1 (0.71) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| Oxalic Acid SCHEMBL9321646 | 0.78 | CYP3A4 (0.71) | CYP3A4TDP1ESR1ESR2PTPN1 | |
| Oxalic Acid SCHEMBL9321651 | 0.78 | CYP3A4 (0.71) | CYP3A4TDP1ESR1ESR2PTPN1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-2499148-A2 | CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS | Polyphor Ag (CH) | 2012-09-19 | — | — | EP | disclosed |
| WO-2011014973-A2 | CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS | POLYPHOR AG (CH) | 2011-02-10 | — | — | WO | disclosed |