Known targets — ChEMBL curated mechanism
ACEADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ATP4AATP4BAXLBTKCACNA1CCACNA1DCACNA1FCACNA1SCCR5CHRM2CHRM3CPT1BCPT2DPP4DRD1DRD2EGFRERBB2ERBB4FLT3HRH1HRH3HTR1AHTR2AHTR2BHTR2CHTR4JAK1JAK2JAK3KCNH2KMT2AMAP2K1MAP2K2MEN1MLNRMPLMTORPPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PLK4PPARGRENS1PR1SLC6A2SLC6A3SLC6A4SMOTYK2atpAatpBatpCatpDatpEatpFatpFHatpGpol
The experimentally established mechanism targets of Octane. 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 | |
|---|---|---|---|---|
| ▸ | PPARG known ✓ | P37231 | 7/20 | 0.55 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.55 |
| ▸ | KMT2A known ✓ | Q03164 | 1/20 | 0.55 |
| ▸ | HCAR2 | Q8TDS4 | 3/20 | 0.65 |
| ▸ | GPR84 | Q9NQS5 | 7/20 | 0.55 |
| ▸ | PPARD | Q03181 | 7/20 | 0.55 |
| ▸ | PPARA | Q07869 | 7/20 | 0.55 |
| ▸ | HDAC11 | Q96DB2 | 5/20 | 0.55 |
| ▸ | TSHR | P16473 | 4/20 | 0.55 |
| ▸ | PTPN1 | P18031 | 3/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.55 |
| ▸ | TLR2 | O60603 | 2/20 | 0.55 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.55 |
| ▸ | FABP4 | P15090 | 2/20 | 0.55 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.55 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.55 |
| ▸ | ESR1 | P03372 | 1/20 | 0.55 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.55 |
| ▸ | PDE4A | P27815 | 1/20 | 0.55 |
| ▸ | PDE3A | Q14432 | 1/20 | 0.55 |
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 | |
|---|---|---|---|---|
| Octane SCHEMBL8193217 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Octane SCHEMBL6872114 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Fumaric Acid SCHEMBL3414625 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Nonane SCHEMBL8691965 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Octane SCHEMBL7172991 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Nonane SCHEMBL8691971 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Decane SCHEMBL629796 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Fumaric Acid SCHEMBL3414623 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Maleic Acid SCHEMBL18586300 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA | |
| Octane SCHEMBL6872110 | 1.00 | HCAR2 (0.65) | HCAR2GPR84PPARGPPARDPPARA |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104837499-B | Predict the biomarker to alpha 7 nicotinic acetylcholine receptors activators for treating response | 诺华有限公司 | 2018-02-23 | — | — | CN | disclosed |
| CN-107602552-A | Salts of aza-bicyclic diaryl ethers and methods of making them or their precursors | 诺华股份有限公司 | 2018-01-19 | — | — | CN | disclosed |
| CN-103717596-B | Salts of aza-bicyclic diaryl ethers and methods of making them or their precursors | 诺华股份有限公司 | 2017-11-21 | — | — | CN | disclosed |
| CN-104837499-A | Biomarker predictive of responsiveness to alpha 7 nicotinic acetylcholine receptor activator treatment | NOVARTIS AG | 2015-08-12 | — | — | CN | disclosed |
| CN-103717596-A | Salts of aza-bicyclic diaryl ethers and methods of making them or their precursors | NOVARTIS AG | 2014-04-09 | — | — | CN | disclosed |
| EP-1284976-A2 | DIAZABICYCLIC CENTRAL NERVOUS SYSTEM ACTIVE AGENTS | Abbott Laboratories (US) | 2003-02-26 | — | — | EP | disclosed |
| WO-2001081347-A2 | DIAZABICYCLIC CENTRAL NERVOUS SYSTEM ACTIVE AGENTS | ABBOTT LABORATORIES (US) | 2001-11-01 | — | — | WO | disclosed |