SCHEMBL6548950

SCHEMBL6548950

CCCCCC1OC(=O)CC(=O)O1

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.50
ALDH1A1 P00352 2/20 0.43
PPARG P37231 2/20 0.41
PRKCA P17252 6/20 0.39
GRM2 Q14416 4/20 0.37
HPGD P15428 1/20 0.37
EPHX1 P07099 1/20 0.36

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
SCHEMBL28376540 0.98 CYP1A2 (0.53) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL10792575 0.88 CYP1A2 (0.59) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL21081503 0.85 CYP1A2 (0.37) CYP1A2PPARGPRKCA
SCHEMBL27309398 0.84 CYP1A2 (0.56) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL28111700 0.82 CYP1A2 (0.54) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL17074077 0.82 CYP1A2 (0.59) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL23611195 0.81 CYP1A2 (0.57) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL29870399 0.81 CYP1A2 (0.52) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL27584515 0.80 CYP1A2 (0.46) CYP1A2ALDH1A1PPARGPRKCAGRM2
SCHEMBL28356387 0.80 CYP1A2 (0.47) CYP1A2ALDH1A1PPARGPRKCAGRM2

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-1023260-B1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES PROCTER & GAMBLE (US) 2004-01-28 EP claimed
US-6500797-B1 Process for preparing β-ketoester fragrance pro-accords from 1,3-dioxan-4,6-diones THE PROCTER & GAMBLE COMPANY 2002-12-31 US claimed
EP-1023260-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 2000-08-02 EP claimed
WO-1999016740-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 1999-04-08 WO claimed
EP-1023260-B1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES PROCTER & GAMBLE (US) 2004-01-28 EP disclosed
EP-1023260-B1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES PROCTER & GAMBLE (US) 2004-01-28 EP disclosed
US-6500797-B1 Process for preparing β-ketoester fragrance pro-accords from 1,3-dioxan-4,6-diones THE PROCTER & GAMBLE COMPANY 2002-12-31 US disclosed
US-6500797-B1 Process for preparing β-ketoester fragrance pro-accords from 1,3-dioxan-4,6-diones THE PROCTER & GAMBLE COMPANY 2002-12-31 US disclosed
EP-1023260-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 2000-08-02 EP disclosed
EP-1023260-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 2000-08-02 EP disclosed
WO-1999016740-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 1999-04-08 WO disclosed
WO-1999016740-A1 PROCESS FOR PREPARING BETA-KETOESTER FRAGRANCE PRO-ACCORDS FROM 1,3-DIOXAN-4,6-DIONES THE PROCTER & GAMBLE COMPANY (US) 1999-04-08 WO disclosed