Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Phenylacetylene. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | APP | P05067 | 1/20 | 0.47 |
| ▸ | HDAC8 | Q9BY41 | 3/20 | 0.46 |
| ▸ | TSHR | P16473 | 1/20 | 0.43 |
| ▸ | CYP2C9 | P11712 | 3/20 | 0.38 |
| ▸ | CA12 | O43570 | 2/20 | 0.37 |
| ▸ | CA1 | P00915 | 2/20 | 0.37 |
| ▸ | CA2 | P00918 | 2/20 | 0.37 |
| ▸ | CA9 | Q16790 | 2/20 | 0.37 |
| ▸ | CA14 | Q9ULX7 | 2/20 | 0.37 |
| ▸ | CYP1A1 | P04798 | 1/20 | 0.37 |
| ▸ | CYP1B1 | Q16678 | 1/20 | 0.37 |
| ▸ | CA4 | P22748 | 1/20 | 0.37 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | PTPN1 | P18031 | 2/20 | 0.35 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.35 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.35 |
| ▸ | THPO | P40225 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| Phenylacetylene SCHEMBL4187970 | 1.00 | APP (0.47) | APPHDAC8TSHRCYP2C9CA12 | |
| Phenylacetylene SCHEMBL10383494 | 0.97 | — | — | |
| Phenylacetylene SCHEMBL28868225 | 0.97 | APP (0.50) | APPHDAC8TSHRCYP2C9CA12 | |
| Phenylacetylene SCHEMBL20705253 | 0.97 | — | — | |
| Phenylacetylene SCHEMBL1331558 | 0.94 | — | — | |
| Phenylacetylene SCHEMBL6891916 | 0.94 | APP (0.53) | APPHDAC8TSHRCYP2C9CA12 | |
| Phenylacetylene SCHEMBL1331408 | 0.94 | — | — | |
| Phenylacetylene SCHEMBL4884 | 0.94 | — | — | |
| Phenylacetylene SCHEMBL1331398 | 0.94 | — | — | |
| Phenylacetylene SCHEMBL4297769 | 0.94 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5008471-A | Process for the preparation of rooperol | ROOPEROL (N.A.) (NL) | 1991-04-16 | — | — | US | disclosed |
| EP-0206765-B1 | PROCESS FOR PREPARATION OF ROOPEROL, HYPOXOSIDE AND DERIVATIVES THEREOF | ROOPEROL (NA) NV (NL) | 1991-03-06 | — | — | EP | disclosed |
| US-4956502-A | Process for the preparation of rooperol derivative | ROOPEROL (N.A.) NV (AN) | 1990-09-11 | — | — | US | disclosed |
| EP-0206765-A2 | Process for preparation of rooperol, hypoxoside and derivatives thereof | ROOPEROL (NA) NV (NL) | 1986-12-30 | — | — | EP | disclosed |