Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 3/20 | 0.54 |
| ▸ | CA2 | P00918 | 3/20 | 0.54 |
| ▸ | PPARA | Q07869 | 2/20 | 0.52 |
| ▸ | EPHX1 | P07099 | 7/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.50 |
| ▸ | TP53 | P04637 | 1/20 | 0.50 |
| ▸ | CA12 | O43570 | 1/20 | 0.48 |
| ▸ | CA7 | P43166 | 1/20 | 0.48 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.48 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | FAAH | O00519 | 2/20 | 0.46 |
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 SCHEMBL8464361 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Undecane SCHEMBL27619562 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Nonane SCHEMBL28322803 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| SCHEMBL17107097 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Nonane SCHEMBL27883836 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Decane SCHEMBL27588458 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Heptane SCHEMBL8018203 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Octane SCHEMBL8701947 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Dodecane SCHEMBL27901110 | 0.97 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Heptane SCHEMBL19716921 | 0.91 | CA1 (0.54) | CA1CA2PPARAEPHX1TSHR |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106501433-A | A kind of chromatographic purity assay method of onglyza intermediate 1 | 河北科技大学 | 2017-03-15 | — | — | CN | claimed |
| CN-106501433-A | A kind of chromatographic purity assay method of onglyza intermediate 1 | 河北科技大学 | 2017-03-15 | — | — | CN | disclosed |
| WO-2008010061-A2 | 3-AZABICYCLO [3.1.0] HEXANE VANILLOID RECEPTOR LIGANDS, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND PROCESSES FOR THEIR PREPARATION | GLENMARK PHARMACEUTICALS S.A. (US) | 2008-01-24 | — | — | WO | disclosed |
| US-4647585-A | Bicycloheptane substituted ethers | E. R. SQUIBB & SONS, INC. (US) | 1987-03-03 | — | — | US | disclosed |
| US-4611006-A | 5,6-epoxy-7-oxabicycloheptane substituted ethers useful in the treatment of thrombotic disease | E. R. SQUIBB & SONS, INC. (US) | 1986-09-09 | — | — | US | disclosed |