Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CHRM1 | P11229 | 1/20 | 0.43 |
| ▸ | AKR1A1 | P14550 | 1/20 | 0.43 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.43 |
| ▸ | HTR2A | P28223 | 1/20 | 0.43 |
| ▸ | HTR2C | P28335 | 1/20 | 0.43 |
| ▸ | ADRA1A | P35348 | 1/20 | 0.43 |
| ▸ | HRH1 | P35367 | 1/20 | 0.43 |
| ▸ | DRD3 | P35462 | 1/20 | 0.43 |
| ▸ | SLC6A3 | Q01959 | 1/20 | 0.43 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.43 |
| ▸ | HDAC2 | Q92769 | 1/20 | 0.43 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.43 |
| ▸ | SLC1A2 | P43004 | 3/20 | 0.42 |
| ▸ | SLC1A1 | P43005 | 3/20 | 0.42 |
| ▸ | SLC1A3 | P43003 | 2/20 | 0.42 |
| ▸ | GRIK1 | P39086 | 2/20 | 0.42 |
| ▸ | GRIK2 | Q13002 | 2/20 | 0.42 |
| ▸ | GPR84 | Q9NQS5 | 3/20 | 0.36 |
| ▸ | FFAR1 | O14842 | 1/20 | 0.36 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL1162596 | 0.85 | CHRM1 (0.48) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL804557 | 0.85 | CHRM1 (0.48) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL10449026 | 0.83 | GABRP (0.40) | SLC1A2SLC1A1SLC1A3GABRPGABRD | |
| SCHEMBL10960735 | 0.79 | CHRM1 (0.43) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL10597118 | 0.78 | CHRM1 (0.46) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL10559661 | 0.78 | CHRM1 (0.46) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL10599137 | 0.78 | CHRM1 (0.46) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL23521330 | 0.77 | SLC7A5 (0.52) | ADRA1ASLC1A2SLC1A1SLC1A3ALDH1A1 | |
| SCHEMBL417500 | 0.76 | CHRM1 (0.48) | CHRM1AKR1A1CHRM3HTR2AHTR2C | |
| SCHEMBL29957876 | 0.76 | CHRM1 (0.48) | CHRM1AKR1A1CHRM3HTR2AHTR2C |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1025521-A4 | COMPUTER METHOD UTILIZING FREE ENERGY CALCULATIONS FOR LIGAND DESIGN AND THE PREDICTION OF BINDING TARGETS | UNIV JOHNS HOPKINS (US) | 2000-11-29 | — | — | EP | disclosed |
| EP-1025521-A1 | COMPUTER METHOD UTILIZING FREE ENERGY CALCULATIONS FOR LIGAND DESIGN AND THE PREDICTION OF BINDING TARGETS | THE JOHNS HOPKINS UNIVERSITY (US) | 2000-08-09 | — | — | EP | disclosed |
| WO-1998054665-A1 | COMPUTER METHOD UTILIZING FREE ENERGY CALCULATIONS FOR LIGAND DESIGN AND THE PREDICTION OF BINDING TARGETS | THE JOHNS HOPKINS UNIVERSITY (US) | 1998-12-03 | — | — | WO | disclosed |