Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
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 | |
|---|---|---|---|---|
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.31 |
| ▸ | KDM4E | B2RXH2 | 5/20 | 0.36 |
| ▸ | NPC1 | O15118 | 4/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.33 |
| ▸ | GAA | P10253 | 4/20 | 0.33 |
| ▸ | HTT | P42858 | 4/20 | 0.33 |
| ▸ | RAB9A | P51151 | 4/20 | 0.33 |
| ▸ | SMN1; SMN2 | Q16637 | 4/20 | 0.33 |
| ▸ | MEN1 | O00255 | 3/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.33 |
| ▸ | GLA | P06280 | 1/20 | 0.33 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.33 |
| ▸ | RCE1 | Q9Y256 | 1/20 | 0.33 |
| ▸ | CNR1 | P21554 | 8/20 | 0.32 |
| ▸ | CNR2 | P34972 | 6/20 | 0.32 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.32 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.32 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.32 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.32 |
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 | |
|---|---|---|---|---|
| Ethane SCHEMBL8631684 | 0.95 | KDM4E (0.37) | KDM4EALDH1A1 | |
| Hexane SCHEMBL8605514 | 0.90 | KDM4E (0.36) | KDM4ENPC1ALDH1A1GAAHTT | |
| Hexane SCHEMBL8635315 | 0.88 | CNR1 (0.34) | CNR1CNR2CYP2C9TLR8DRD2 | |
| Propane SCHEMBL8632504 | 0.83 | KDM4E (0.38) | KDM4EALDH1A1CYP1A2HPGDSLC6A4 | |
| Ethane SCHEMBL8634950 | 0.83 | CA12 (0.32) | — | |
| Hexane SCHEMBL8630312 | 0.81 | CRHR1 (0.32) | KDM4ECNR1CNR2 | |
| Ethane SCHEMBL8633166 | 0.80 | ALDH1A1 (0.34) | KDM4EALDH1A1KMT2ATDP1CYP1A2 | |
| Hexane SCHEMBL8635689 | 0.79 | SOAT1 (0.32) | — | |
| Hexane SCHEMBL8602708 | 0.79 | CNR1 (0.34) | CNR1CNR2CYP2C9TLR8DRD2 | |
| Hexane SCHEMBL8630580 | 0.78 | SOAT1 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-5776851-A | COORDINATION POLYMERIZATION CATALYST | TARGOR GMBH (DE) | 1998-07-07 | — | — | US | claimed |
| US-5776851-A | COORDINATION POLYMERIZATION CATALYST | TARGOR GMBH (DE) | 1998-07-07 | — | — | US | disclosed |
| US-5693730-A | METALLOCENES HAVING MORE THAN ONE CENTRAL ATOM AND A SPECIAL BRIDGE STRUCTURE FOR PREPARING ISOTACTIC, HIGH-MOLECULAR-WEIGHT POLYMERS HAVING GOOD GRAIN MORPHOLOGY; PROPYLENE HOMO- AND COPOLYMERS | HOECHST AKTIENGESELLSCHAFT (DE) | 1997-12-02 | — | — | US | disclosed |