Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA1 | P00915 | 2/20 | 0.58 |
| ▸ | CA2 | P00918 | 2/20 | 0.58 |
| ▸ | PPARA | Q07869 | 2/20 | 0.56 |
| ▸ | EPHX1 | P07099 | 8/20 | 0.55 |
| ▸ | TSHR | P16473 | 1/20 | 0.53 |
| ▸ | THRB | P10828 | 1/20 | 0.53 |
| ▸ | FAAH | O00519 | 2/20 | 0.50 |
| ▸ | ADH1B | P00325 | 1/20 | 0.50 |
| ▸ | ADH1C | P00326 | 1/20 | 0.50 |
| ▸ | ADH1A | P07327 | 1/20 | 0.50 |
| ▸ | ADH4 | P08319 | 1/20 | 0.50 |
| ▸ | ADH7 | P40394 | 1/20 | 0.50 |
| ▸ | CASP2 | P42575 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL17107097 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Decane SCHEMBL27588458 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Nonane SCHEMBL27883836 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Heptane SCHEMBL8018203 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Octane SCHEMBL8701947 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Undecane SCHEMBL27619562 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Dodecane SCHEMBL27901110 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Nonane SCHEMBL28322803 | 1.00 | CA1 (0.58) | CA1CA2PPARAEPHX1TSHR | |
| Hexane SCHEMBL4780958 | 0.97 | CA1 (0.54) | CA1CA2PPARAEPHX1TSHR | |
| Heptane SCHEMBL19716921 | 0.94 | 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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5922793-A | NOVEL NUCLEATING OR CLARIFYING AGENTS COMPRISING A SULFONIC ACID SALT OF AN AMINE OR AMIDE CONTAINED IN VARIOUS N-HETEROCYCLIC, OPTIONALLY FUSED RINGS | MINNESOTA MINING AND MANUFACTURING COMPANY (US) | 1999-07-13 | — | — | US | disclosed |
| US-5852038-A | Substituted 3-aminoquinuclidines | PFIZER INC (US) | 1998-12-22 | — | — | US | disclosed |
| US-5716965-A | Substituted 3-aminoquinuclidines | PFIZER INC. (US) | 1998-02-10 | — | — | US | disclosed |
| EP-0585328-A1 | SUBSTITUTED 3-AMINOQUINUCLIDINES | PFIZER INC. (US) | 1994-03-09 | — | — | EP | disclosed |