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 6)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 1/20 | 0.31 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.31 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 1/20 | 0.31 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.31 |
| ▸ | LMNA | P02545 | 1/20 | 0.30 |
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 SCHEMBL8636149 | 0.94 | — | — | |
| Hexane SCHEMBL8633467 | 0.89 | CYP3A4 (0.31) | CYP3A4CYP2D6CYP2C9TSHRCYP2C19 | |
| Hexane SCHEMBL8633350 | 0.84 | CYP3A4 (0.31) | CYP3A4CYP2D6CYP2C9TSHRCYP2C19 | |
| Hydrochloric Acid SCHEMBL9068796 | 0.82 | — | — | |
| Propane SCHEMBL8628943 | 0.81 | CYP11B1 (0.30) | — | |
| Ethane SCHEMBL8635287 | 0.81 | CYP11B1 (0.30) | — | |
| Hexane SCHEMBL8633037 | 0.78 | SOAT1 (0.31) | — | |
| Ethane SCHEMBL8632859 | 0.78 | CYP11B1 (0.30) | — | |
| Hexane SCHEMBL8633301 | 0.76 | CNR1 (0.34) | — | |
| Hydrochloric Acid SCHEMBL7932428 | 0.75 | CYP11B1 (0.32) | — |
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 |