Known targets — ChEMBL curated mechanism
ADORA1ADORA2AADORA2BADORA3PDE3APDE3BPDE4APDE4BPDE4CPDE4D
The experimentally established mechanism targets of Piperonal. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.56 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.56 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.56 |
| ▸ | TRPM8 | Q7Z2W7 | 5/20 | 0.51 |
| ▸ | MAOB | P27338 | 2/20 | 0.48 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.43 |
| ▸ | NPC1 | O15118 | 6/20 | 0.43 |
| ▸ | RAB9A | P51151 | 5/20 | 0.43 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.43 |
| ▸ | TRPV1 | Q8NER1 | 1/20 | 0.43 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | TP53 | P04637 | 1/20 | 0.41 |
| ▸ | HPGD | P15428 | 1/20 | 0.41 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.41 |
| ▸ | NFKB2 | Q00653 | 1/20 | 0.41 |
| ▸ | RELA | Q04206 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 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 | |
|---|---|---|---|---|
| Cyclohexylamine SCHEMBL8025610 | 0.93 | KDM4E (0.46) | HSD17B10TDP1ALDH1A1TRPM8MAOB | |
| Piperonal SCHEMBL7800502 | 0.90 | ALDH1A1 (0.70) | HSD17B10TDP1ALDH1A1TRPM8MAOB | |
| Piperonal SCHEMBL8037629 | 0.88 | ALDH1A1 (0.72) | HSD17B10TDP1ALDH1A1TRPM8MAOB | |
| Cyclohexylamine SCHEMBL8035158 | 0.81 | KDM4E (0.42) | HSD17B10TDP1ALDH1A1TRPM8MAOB | |
| Glycine SCHEMBL8214148 | 0.80 | ALDH1A1 (0.57) | HSD17B10TDP1ALDH1A1CYP1A2NPC1 | |
| Cyclohexylamine SCHEMBL7798833 | 0.79 | ALDH1A1 (0.38) | TDP1ALDH1A1NPC1RAB9AKDM4E | |
| Cyclohexylamine SCHEMBL7793179 | 0.79 | ALDH1A1 (0.50) | ALDH1A1KMT2AHPGD | |
| Cyclohexylamine SCHEMBL7800918 | 0.78 | KDM4E (0.40) | ALDH1A1TRPM8MAOBKDM4EHPGD | |
| 4-Hydroxybenzaldehyde SCHEMBL7798048 | 0.78 | ALDH5A1 (0.47) | ALDH1A1TRPM8MAOBNPC1RAB9A | |
| 2-Naphthaldehyde SCHEMBL7797967 | 0.78 | GRIK1 (0.39) | RAB9AKMT2A |
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-1076649-A1 | ISOQUINOLINE COMPOUND MELANOCORTIN RECEPTOR LIGANDS AND METHODS OF USING SAME | TREGA BIOSCIENCES, INC. (US) | 2001-02-21 | — | — | EP | disclosed |
| WO-1999055679-A1 | ISOQUINOLINE COMPOUND MELANOCORTIN RECEPTOR LIGANDS AND METHODS OF USING SAME | TREGA BIOSCIENCES, INC. (US) | 1999-11-04 | — | — | WO | disclosed |