SCHEMBL9727671

SCHEMBL9727671

CC1(C)c2cc(OCc3ccccc3)ccc2OC1CO

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOB P27338 6/20 0.46
MAOA P21397 2/20 0.46
KCNE1 P15382 3/20 0.45
KCNQ1 P51787 3/20 0.45
ALOX5 P09917 2/20 0.43
PDK2 Q15119 1/20 0.43
CYP4F2 P78329 1/20 0.42
CYP4A11 Q02928 1/20 0.42
HTR6 P50406 1/20 0.41
HTR2B P41595 1/20 0.41
TMEM97 Q5BJF2 1/20 0.41
SIGMAR1 Q99720 1/20 0.41
HIF1A Q16665 3/20 0.41
LMNA P02545 1/20 0.41
CYP1A2 P05177 1/20 0.41
PTGS1 P23219 1/20 0.41
SLC6A2 P23975 1/20 0.41
CYP2C19 P33261 1/20 0.41
PTGS2 P35354 1/20 0.41
SLC6A3 Q01959 1/20 0.41

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
SCHEMBL9727358 0.79 MAOB (0.45) MAOBMAOAKCNE1KCNQ1ALOX5
SCHEMBL9727622 0.75 GAA (0.50) PTGS1PTGS2
SCHEMBL568147 0.68 MAOB (0.60) MAOBMAOAALOX5HTR6
SCHEMBL568146 0.68 MAOB (0.60) MAOBMAOAALOX5HTR6
SCHEMBL21198165 0.68 MAOB (0.60) MAOBMAOAALOX5HTR6
SCHEMBL566991 0.68 MAOB (0.60) MAOBMAOAALOX5HTR6
SCHEMBL566990 0.68 MAOB (0.60) MAOBMAOAALOX5HTR6
SCHEMBL6936669 0.68 CA2 (0.54) MAOBMAOAALOX5HIF1A
SCHEMBL11515721 0.68 CREBBP (0.53) MAOBMAOAALOX5PDK2HTR2B
SCHEMBL12502194 0.68 MAOB (0.68) MAOBMAOAHTR2BTMEM97SIGMAR1

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