Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Heptanenitrile. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 5/20 | 0.59 |
| ▸ | PTPN7 | P35236 | 4/20 | 0.52 |
| ▸ | HMGCR | P04035 | 2/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.47 |
| ▸ | RECQL | P46063 | 1/20 | 0.47 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.46 |
| ▸ | PPARG | P37231 | 6/20 | 0.46 |
| ▸ | PPARD | Q03181 | 6/20 | 0.46 |
| ▸ | PPARA | Q07869 | 6/20 | 0.46 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.46 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.46 |
| ▸ | TLR2 | O60603 | 2/20 | 0.46 |
| ▸ | FABP4 | P15090 | 2/20 | 0.46 |
| ▸ | PTPN1 | P18031 | 2/20 | 0.46 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.46 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.46 |
| ▸ | MEN1 | O00255 | 1/20 | 0.46 |
| ▸ | ESR1 | P03372 | 1/20 | 0.46 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.46 |
| ▸ | PDE4A | P27815 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| Bicarbonate SCHEMBL6155323 | 1.00 | TSHR (0.59) | TSHRPTPN7HMGCRTDP1RECQL | |
| Bicarbonate SCHEMBL6154863 | 1.00 | TSHR (0.59) | TSHRPTPN7HMGCRTDP1RECQL | |
| Bicarbonate SCHEMBL6155466 | 0.98 | TSHR (0.62) | TSHRPTPN7HMGCRTDP1RECQL | |
| Heptanenitrile SCHEMBL6153522 | 0.91 | TSHR (0.54) | TSHRPTPN7HMGCRTDP1RECQL | |
| Carbamic Acid SCHEMBL6153535 | 0.91 | TSHR (0.54) | TSHRPTPN7HMGCRTDP1RECQL | |
| SCHEMBL60342 | 0.87 | TSHR (0.77) | TSHRPTPN7HMGCRTDP1ALDH1A1 | |
| Octane SCHEMBL6002112 | 0.87 | TSHR (0.77) | TSHRPTPN7HMGCRTDP1ALDH1A1 | |
| SCHEMBL181158 | 0.87 | TSHR (0.77) | TSHRPTPN7HMGCRTDP1ALDH1A1 | |
| Octane SCHEMBL20497305 | 0.87 | TSHR (0.77) | TSHRPTPN7HMGCRTDP1ALDH1A1 | |
| SCHEMBL11095447 | 0.87 | TSHR (0.77) | TSHRPTPN7HMGCRTDP1ALDH1A1 |
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-1499656-A1 | METHOD FOR PRODUCING POLYAMIDES | BASF AKTIENGESELLSCHAFT (DE) | 2005-01-26 | — | — | EP | disclosed |
| WO-2003089496-A1 | METHOD FOR PRODUCING POLYAMIDES | BASF AKTIENGESELLSCHAFT (DE) | 2003-10-30 | — | — | WO | disclosed |