SCHEMBL5696969

SCHEMBL5696969

C=CC(OC(=O)C(C)C)c1ccc(OC(=O)C(C)C)cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ELANE P08246 3/20 0.51
ACACB O00763 1/20 0.36
PTGS2 P35354 1/20 0.36
ROCK2 O75116 1/20 0.34
ESR1 P03372 2/20 0.34
HIF1A Q16665 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
L3MBTL1 Q9Y468 2/20 0.33
LMNA P02545 2/20 0.33
ATM Q13315 1/20 0.33
THRB P10828 1/20 0.33
CA2 P00918 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
KDM4E B2RXH2 2/20 0.33
HTR1D P28221 1/20 0.33
HTR1B P28222 1/20 0.33
ALDH1A1 P00352 1/20 0.33
ABCB11 O95342 1/20 0.33
CYP3A4 P08684 1/20 0.33
ADRA2A P08913 1/20 0.33

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
SCHEMBL14011311 0.82 HCAR2 (0.42) ELANEPTGS2L3MBTL1LMNAATM
1'-Acetoxychavicol Acetate SCHEMBL17454871 0.81 LMNA (0.47) ELANEESR1HIF1ASMN1; SMN2LMNA
1'-Acetoxychavicol Acetate SCHEMBL3673490 0.81 LMNA (0.47) ELANEESR1HIF1ASMN1; SMN2LMNA
SCHEMBL22130943 0.78 LMNA (0.44) ELANEESR1HIF1ASMN1; SMN2LMNA
SCHEMBL21795326 0.77 ELANE (0.79) ELANEPTGS2L3MBTL1LMNAATM
SCHEMBL18211356 0.76 ELANE (0.66) ELANEPTGS2ESR1HIF1ASMN1; SMN2
SCHEMBL7079093 0.75 ELANE (0.59) ELANEHIF1ASMN1; SMN2LMNATHRB
SCHEMBL4904945 0.72 ELANE (0.66) ELANEPTGS2L3MBTL1LMNAATM
SCHEMBL21325759 0.72 ELANE (0.70) ELANELMNACA2TDP1CYP2C9
SCHEMBL9641430 0.71 ELANE (0.59) ELANEPTGS2ROCK2ESR1HIF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1700525-A2 Pungent flavor components Givaudan SA (CH) 2006-09-13 EP disclosed
EP-0933030-B1 Pungent flavor components GIVAUDAN SA (CH) 2006-07-26 EP disclosed
US-6504048-B1 Flavorant compositions GIVAUDAN ROURE (INTERNATIONAL) SA (CH) 2003-01-07 US disclosed
US-6476252-B1 Flavorant compositions GIVAUDAN ROURE (INTERNATIONAL) SA (CH) 2002-11-05 US disclosed
US-6203839-B1 COMPRISING 1'-ACETOXYCHAVICOL ACETATE AND 1'-ACETOXYEUGENOL ACETATE DERIVATIVES AS WELL AS A FLAVORANT ACCEPTABLE CARRIER; MAY BE USED FOR FLAVORING FOODS, BEVERAGES OR HEALTHCARE PRODUCTS WITH WARM/HOT, SPICY AND PUNGENT SENSATIONS GIVAUDN ROURE (INTERNATIONAL) SA (CH) 2001-03-20 US disclosed
EP-0933030-A2 Pungent flavor components GIVAUDAN-ROURE (INTERNATIONAL) S.A. (CH) 1999-08-04 EP disclosed