SCHEMBL7602907

SCHEMBL7602907

CCOC(=O)CCCc1ccc(C#N)c(OC(C)(C)C)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASR P41180 3/20 0.46
CYP2D6 P10635 3/20 0.43
KCNH2 Q12809 3/20 0.43
ADRB2 P07550 2/20 0.43
SLC6A2 P23975 2/20 0.43
SLC6A4 P31645 2/20 0.43
SLC6A3 Q01959 2/20 0.43
CYP4Z1 Q86W10 2/20 0.42
CYP4F11 Q9HBI6 1/20 0.42
CYP4F12 Q9HCS2 1/20 0.42
TNF P01375 1/20 0.41
ALOX5 P09917 1/20 0.40
CYP4F2 P78329 2/20 0.40
CYP4A11 Q02928 2/20 0.40
MAPK1 P28482 2/20 0.39
GAA P10253 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
FAAH O00519 1/20 0.38
DRD2 P14416 1/20 0.37

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
SCHEMBL7603918 0.88 CASR (0.41) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7603755 0.85 FFAR1 (0.46) CASRCYP2D6KCNH2SLC6A2SLC6A4
SCHEMBL7608755 0.82 CYP4Z1 (0.46) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7604097 0.79 MGLL (0.48) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7604094 0.79 MGLL (0.48) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7605997 0.79 CYP4F2 (0.51) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7604379 0.79 CYP4Z1 (0.46) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL3351439 0.77 CASR (0.50) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7604748 0.75 MGLL (0.48) CASRCYP2D6KCNH2ADRB2SLC6A2
SCHEMBL7604752 0.75 MGLL (0.48) CASRCYP2D6KCNH2ADRB2SLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6395919-B1 Calcilytic compounds SMITHKLINE BEECHAM CORPORATION 2002-05-28 US disclosed
EP-1070048-A4 CALCILYTIC COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2001-11-07 EP disclosed
EP-1070048-A1 CALCILYTIC COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2001-01-24 EP disclosed
WO-1999051569-A1 CALCILYTIC COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 1999-10-14 WO disclosed