Predicted protein targets (top 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ITK | Q08881 | 2/20 | 0.44 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.44 |
| ▸ | PDPK1 | O15530 | 1/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.44 |
| ▸ | GAA | P10253 | 1/20 | 0.44 |
| ▸ | GRM4 | Q14833 | 13/20 | 0.44 |
| ▸ | PARP1 | P09874 | 1/20 | 0.41 |
| ▸ | DYRK1A | Q13627 | 1/20 | 0.41 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.41 |
| ▸ | LIMK1 | P53667 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL2490624 | 0.93 | ITK (0.45) | ITKKDM4EPDPK1CYP3A4GAA | |
| SCHEMBL29498332 | 0.91 | PDPK1 (0.52) | ITKKDM4EPDPK1CYP3A4GAA | |
| SCHEMBL123148 | 0.91 | PDPK1 (0.52) | ITKKDM4EPDPK1CYP3A4GAA | |
| Hydrochloric Acid SCHEMBL30278764 | 0.89 | PDPK1 (0.50) | ITKKDM4EPDPK1CYP3A4GAA | |
| Hydrochloric Acid SCHEMBL29647922 | 0.89 | PDPK1 (0.50) | ITKKDM4EPDPK1CYP3A4GAA | |
| SCHEMBL3219167 | 0.79 | PARP1 (0.45) | ITKKDM4EGRM4PARP1LIMK1 | |
| SCHEMBL29455053 | 0.79 | PARP1 (0.45) | ITKKDM4EGRM4PARP1LIMK1 | |
| Urea SCHEMBL2190330 | 0.74 | KDM4E (0.80) | KDM4EPDPK1CYP3A4GAA | |
| SCHEMBL27085309 | 0.74 | GRM4 (0.38) | ITKKDM4EPDPK1CYP3A4GAA | |
| SCHEMBL31133393 | 0.74 | GRM4 (0.49) | ITKKDM4ECYP3A4GRM4 |
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 |
|---|---|---|---|---|---|---|---|
| CN-104834831-B | A kind of consistency model construction method based on three-dimensional quantitative structure-activity relationship model | 北京工业大学 | 2017-06-16 | — | — | CN | disclosed |
| CN-104834831-A | Consistency model building method based on 3-dimensional quantitative structure-activity relationship model | UNIV BEIJING TECHNOLOGY | 2015-08-12 | — | — | CN | disclosed |