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Octane

Octane

SCHEMBL1954845

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.CCCCCCCC

nearest known ligand 0.65

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2D6 P10635 1/20 0.65
▸ CYP2C19 P33261 1/20 0.65
▸ EPHA2 P29317 2/20 0.64
▸ AKR1B10 O60218 1/20 0.64
▸ AKR1B1 P15121 1/20 0.64
▸ EFNA1 P20827 1/20 0.64
▸ PSEN1 P49768 1/20 0.64
▸ PSEN2 P49810 1/20 0.64
▸ GPBAR1 Q8TDU6 1/20 0.64
▸ APH1B Q8WW43 1/20 0.64
▸ NCSTN Q92542 1/20 0.64
▸ APH1A Q96BI3 1/20 0.64
▸ PSENEN Q9NZ42 1/20 0.64
▸ MEN1 O00255 1/20 0.64
▸ LMNA P02545 1/20 0.64
▸ KMT2A Q03164 1/20 0.64
▸ HSD17B10 Q99714 1/20 0.64
▸ TDP1 Q9NUW8 1/20 0.64
▸ INPP5D Q92835 1/20 0.64
▸ CDC25A P30304 4/20 0.56

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL4739596 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL28008854 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL19866272 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL28898907 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL135273 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL288945 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL7126727 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
SCHEMBL14676689 0.94 CYP2D6 (0.71) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
Water SCHEMBL27578106 0.93 CYP2D6 (0.70) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1
Methane SCHEMBL27524872 0.93 CYP2D6 (0.70) CYP2D6CYP2C19EPHA2AKR1B10AKR1B1

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3512865-B1 ESTERS OF 3-POLYAMINE DERIVATIVES OF BILE ACIDS FOR THE TREATMENT OF INFECTIONS VIRBAC (FR) 2021-05-05 — — EP disclosed
EP-3512864-B1 AMIDE DERIVATIVES OF SQUALAMINE FOR THE TREATMENT OF INFECTIONS VIRBAC (FR) 2021-01-20 — — EP disclosed
EP-3268008-B1 COMPOUNDS THAT ARE ANALOGS OF SQUALAMINE, USED AS ANTIBACTERIAL AGENTS VIRBAC (FR) 2020-02-12 — — EP disclosed
EP-3512864-A1 AMIDE DERIVATIVES OF SQUALAMINE FOR THE TREATMENT OF INFECTIONS Virbac (FR) 2019-07-24 — — EP disclosed
EP-3512865-A1 ESTERS OF 3-POLYAMINE DERIVATIVES OF BILE ACIDS FOR THE TREATMENT OF INFECTIONS Virbac (FR) 2019-07-24 — — EP disclosed
EP-2506856-B1 AMINOSTEROID COMPOUNDS FOR TOPIC LOCAL APPLICATION FOR SKIN-MUCOSA DECOLONISATION OF STAPHYLOCOCCUS AUREUS ASSIST PUBLIQUE HOPITAUX DE MARSEILLE (FR) 2019-01-02 — — EP disclosed
WO-2018050815-A1 AMIDE DERIVATIVES OF SQUALAMINE FOR THE TREATMENT OF INFECTIONS VIRBAC (FR) 2018-03-22 — — WO disclosed
WO-2018050814-A1 ESTERS OF 3-POLYAMINE DERIVATIVES OF BILE ACIDS FOR THE TREATMENT OF INFECTIONS VIRBAC (FR) 2018-03-22 — — WO disclosed
EP-3268008-A1 COMPOUNDS THAT ARE ANALOGS OF SQUALAMINE, USED AS ANTIBACTERIAL AGENTS VIRBAC (FR) 2018-01-17 — — EP disclosed
WO-2016142922-A1 COMPOUNDS THAT ARE ANALOGS OF SQUALAMINE, USED AS ANTIBACTERIAL AGENTS VIRBAC (FR) 2016-09-15 — — WO disclosed
EP-2506856-A1 AMINOSTEROID COMPOUNDS FOR TOPIC LOCAL APPLICATION FOR SKIN-MUCOSA DECOLONISATION OF STAPHYLOCOCCUS AUREUS Assistance Publique Hôpitaux de Marseille (FR) 2012-10-10 — — EP disclosed
WO-2011067501-A1 LOCAL TOPICAL APPLICATION AMINOSTEROID COMPOUNDS FOR MUCOUS/CUTANEOUS DECOLONIZATION OF STAPHYLOCOCCUS AUREUS ASSISTANCE PUBLIQUE - HOPITAUX DE MARSEILLE (FR) 2011-06-09 — — WO disclosed