Known targets — ChEMBL curated mechanism
ACHEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3APH1AAPH1BCHRM2CHRM3EZH2GRIN2AHTR1AHTR1BHTR1DHTR1FHTR3ANCSTNP2RY12PSEN1PSEN2PSENENSIGMAR1SLC6A2SLC6A3SLC6A4
The experimentally established mechanism targets of Hexane. 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 | |
|---|---|---|---|---|
| ▸ | SIGMAR1 known ✓ | Q99720 | 1/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.60 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.60 |
| ▸ | ESR1 | P03372 | 2/20 | 0.46 |
| ▸ | ESR2 | Q92731 | 2/20 | 0.46 |
| ▸ | CES2 | O00748 | 3/20 | 0.44 |
| ▸ | CES1 | P23141 | 3/20 | 0.44 |
| ▸ | LTA4H | P09960 | 2/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.39 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.39 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.39 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.39 |
| ▸ | DNM1 | Q05193 | 1/20 | 0.39 |
| ▸ | PCSK9 | Q8NBP7 | 1/20 | 0.39 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.38 |
| ▸ | TP53 | P04637 | 1/20 | 0.38 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 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 | |
|---|---|---|---|---|
| Decane SCHEMBL6239601 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Tridecane SCHEMBL3897126 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Decane SCHEMBL7754503 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Bromide SCHEMBL7759521 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Dodecane SCHEMBL7757614 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Octane SCHEMBL28884351 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Tetradecane SCHEMBL7754493 | 0.98 | CYP3A4 (0.57) | CYP3A4TDP1ESR1ESR2CES2 | |
| Hexane SCHEMBL22129187 | 0.97 | CYP3A4 (0.63) | CYP3A4TDP1ESR1ESR2CES2 | |
| Undecane SCHEMBL28327061 | 0.95 | CYP3A4 (0.60) | CYP3A4TDP1ESR1ESR2CES2 | |
| Heptane SCHEMBL27734164 | 0.95 | CYP3A4 (0.60) | CYP3A4TDP1ESR1ESR2CES2 |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0650732-B1 | NOVEL MEDICINAL COMPOSITION | KIRIN BREWERY (JP) | 2001-04-04 | — | — | EP | disclosed |
| US-6071884-A | ADMINISTERING TO THE PATIENT ATLEAST ONE ALPHA-GALACTOSYLCERAMIDE TO TREAT THROMBOCYTOPENIA | KIRIN BEER KABUSHIKI KAISHA (JP) | 2000-06-06 | — | — | US | disclosed |
| US-6017892-A | Method for accelerating marrow cell proliferation | KIRAN BEER KABUSHIKI KAISHA (JP) | 2000-01-25 | — | — | US | disclosed |
| US-5936076-A | ANTITUMOR/ANTICARCINOGENIC AGENTS; IMMUNOSTIMULATORS; THERAPY AGAINST INFECTIONS, AQUIRED IMMUNE DEFICIENCY SYNDROME | KIRIN BEER KABUSHIKI KAISHA (JP) | 1999-08-10 | — | — | US | disclosed |
| EP-0609437-B1 | NOVEL SPHINGOGLYCOLIPID AND USE THEREOF | KIRIN BREWERY (JP) | 1999-07-07 | — | — | EP | disclosed |
| US-5767092-A | Treatment of radiation-damaged bone marrow using galactosyl ceramides | KIRIN BEER KABUSHIKI KAISHA (JP) | 1998-06-16 | — | — | US | disclosed |
| EP-0650732-A1 | NOVEL MEDICINAL COMPOSITION | KIRIN BEER KABUSHIKI KAISHA (JP) | 1995-05-03 | — | — | EP | disclosed |
| EP-0609437-A1 | NOVEL SPHINGOGLYCOLIPID AND USE THEREOF | KIRIN BEER KABUSHIKI KAISHA (JP) | 1994-08-10 | — | — | EP | disclosed |