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 | |
|---|---|---|---|---|
| ▸ | CHRM2 known ✓ | P08172 | 1/20 | 0.33 |
| ▸ | CHRM1 known ✓ | P11229 | 1/20 | 0.33 |
| ▸ | CHRM3 known ✓ | P20309 | 1/20 | 0.33 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.33 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.33 |
| ▸ | ACHE known ✓ | P22303 | 1/20 | 0.31 |
| ▸ | HTR2A | P28223 | 2/20 | 0.35 |
| ▸ | CNR2 | P34972 | 3/20 | 0.33 |
| ▸ | CNR1 | P21554 | 1/20 | 0.33 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.33 |
| ▸ | LMNA | P02545 | 1/20 | 0.33 |
| ▸ | TP53 | P04637 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | DRD2 | P14416 | 1/20 | 0.33 |
| ▸ | ADRA2B | P18089 | 1/20 | 0.33 |
| ▸ | ADRA2C | P18825 | 1/20 | 0.33 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.33 |
| ▸ | HTR2C | P28335 | 1/20 | 0.33 |
| ▸ | ADRA1A | P35348 | 1/20 | 0.33 |
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 SCHEMBL8634251 | 0.94 | HTR2A (0.37) | HTR2AKDM4ELMNATP53CHRM2 | |
| Hexane SCHEMBL8634861 | 0.88 | HTR2A (0.35) | HTR2ACNR2CNR1KDM4ELMNA | |
| Hydrochloric Acid SCHEMBL9068796 | 0.82 | — | — | |
| Hydrochloric Acid SCHEMBL17133620 | 0.78 | HTR6 (0.36) | HTR2ACNR2CNR1KDM4ELMNA | |
| Hydrochloric Acid SCHEMBL6727341 | 0.78 | HTR6 (0.31) | HTR2AHTR6 | |
| Hydrochloric Acid SCHEMBL1921993 | 0.78 | HTR2A (0.39) | HTR2AKDM4ELMNATP53CHRM2 | |
| Hydrochloric Acid SCHEMBL30353610 | 0.77 | HTR2A (0.41) | HTR2AKDM4ELMNATP53CHRM2 | |
| Hydrochloric Acid SCHEMBL1905969 | 0.77 | HTR2A (0.41) | HTR2AKDM4ELMNATP53CHRM2 | |
| Hydrochloric Acid SCHEMBL7641470 | 0.77 | BRD4 (0.34) | HTR2AKDM4ELMNATP53CHRM2 | |
| Hydrochloric Acid SCHEMBL8853875 | 0.77 | SIGMAR1 (0.36) | HTR2AHTR6SIGMAR1 |
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 |