Predicted protein targets (top 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 1/20 | 0.43 |
| ▸ | RAB9A | P51151 | 1/20 | 0.43 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.43 |
| ▸ | ESR1 | P03372 | 5/20 | 0.38 |
| ▸ | ESR2 | Q92731 | 5/20 | 0.38 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.38 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.38 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.38 |
| ▸ | HDAC3 | O15379 | 1/20 | 0.38 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.38 |
| ▸ | HDAC2 | Q92769 | 1/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL11611381 | 0.85 | AKR1C3 (0.46) | — | |
| SCHEMBL23547673 | 0.80 | CNR2 (0.41) | ESR1ESR2CYP3A4CYP2D6CYP2C9 | |
| SCHEMBL7103500 | 0.77 | ESR2 (0.53) | ESR1ESR2CYP3A4CYP2D6CYP2C9 | |
| SCHEMBL16787724 | 0.76 | PARP10 (0.42) | NPC1RAB9AKMT2A | |
| SCHEMBL8413386 | 0.76 | CYSLTR2 (0.49) | RAB9AKMT2A | |
| SCHEMBL11481277 | 0.74 | HDAC8 (0.49) | NPC1RAB9AKMT2AESR2CYP3A4 | |
| Bicarbonate SCHEMBL7273236 | 0.73 | HDAC8 (0.52) | NPC1RAB9AKMT2AESR1ESR2 | |
| Bicarbonate SCHEMBL7284102 | 0.73 | HDAC8 (0.52) | NPC1RAB9AKMT2AESR1ESR2 | |
| SCHEMBL3541600 | 0.73 | ESR2 (0.54) | ESR1ESR2CYP3A4CYP2D6CYP2C9 | |
| Formic Acid SCHEMBL27517069 | 0.72 | HDAC8 (0.46) | NPC1RAB9AKMT2AESR1ESR2 |
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-1590336-A2 | SUBSTITUTED PYRAZOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE | Merck & Co., Inc. (US) | 2005-11-02 | — | — | EP | disclosed |
| WO-2004069158-A2 | SUBSTITUTED PYRAZOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE | MERCK & CO., INC. (US) | 2004-08-19 | — | — | WO | disclosed |