SCHEMBL9727765

SCHEMBL9727765

COC(=O)C(C)(C)c1ccc(OCCCc2cc3c(cc2OCc2ccccc2)CC(CCc2ccccc2)O3)cc1

nearest known ligand 0.59

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1B P49286 3/20 0.39
MTNR1A P48039 3/20 0.39
HIF1A Q16665 2/20 0.36
CYSLTR2 Q9NS75 1/20 0.35
CYSLTR1 Q9Y271 1/20 0.35
NPC1 O15118 1/20 0.35
MAPT P10636 1/20 0.35
NFKB1 P19838 1/20 0.35
RAB9A P51151 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL9727767 0.88 HIF1A (0.36) MTNR1BMTNR1AHIF1ACYSLTR2CYSLTR1
SCHEMBL9727691 0.86 MTNR1B (0.42) MTNR1BCYSLTR1NPC1MAPTNFKB1
SCHEMBL9727458 0.86 PTGER1 (0.47)
SCHEMBL5502488 0.85 MAOA (0.40)
SCHEMBL9727674 0.82 LTB4R (0.38)
SCHEMBL9727339 0.81 MAOB (0.43)
SCHEMBL5518490 0.80 F2 (0.41) MTNR1BMTNR1A
SCHEMBL9727664 0.80 MAPK1 (0.38) MTNR1BMTNR1ANPC1RAB9ASMN1; SMN2
SCHEMBL14435033 0.78 HTR6 (0.43)
SCHEMBL9727567 0.77 CYP3A4 (0.37)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5091533-A Treating allergies, cardiovascular disorders, inflammation MERCK FROSST CANADA, INC. (CA) 1992-02-25 US disclosed
EP-0447189-A1 5-Hydroxy-2,3-dihydrobenzofuran analogs as leukotriene biosynthesis inhibitors MERCK FROSST CANADA INC. (CA) 1991-09-18 EP disclosed