SCHEMBL5544987

SCHEMBL5544987

O=C(NC1=NCC2=CN(C(=O)c3ccc(Oc4ccccc4)nc3)CCC2=N1)c1ccc(F)c(F)c1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PRKAA2 P54646 3/20 0.42
HRH3 Q9Y5N1 7/20 0.40
HPGDS O60760 1/20 0.37
KCNQ3 O43525 2/20 0.36
KCNQ2 O43526 2/20 0.36
KCNE1 P15382 1/20 0.36
KCNQ1 P51787 1/20 0.36
LIPE Q05469 3/20 0.35
DGAT1 O75907 1/20 0.35
SOAT1 P35610 1/20 0.35
OPRM1 P35372 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
SCHEMBL5544982 0.76 HPGDS (0.42) PRKAA2HRH3HPGDSDGAT1SOAT1
SCHEMBL5546600 0.74 KMT2A (0.40) KCNQ3KCNQ2KCNE1KCNQ1
SCHEMBL5537982 0.71 NPC1 (0.42)
SCHEMBL5543044 0.71 MGLL (0.38)
SCHEMBL3533032 0.70 PDGFRB (0.49) PRKAA2HRH3
SCHEMBL5538068 0.70 MAPT (0.39)
SCHEMBL5540316 0.69 MAPT (0.39) KCNQ3KCNQ2
SCHEMBL6179704 0.66 KCNQ3 (0.58) PRKAA2KCNQ3KCNQ2KCNE1KCNQ1
SCHEMBL5537975 0.63 RXFP1 (0.39)
SCHEMBL5546926 0.63 TDP1 (0.38)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2007534719-A 2007-11-29 JP claimed
EP-1742925-A1 SUBSTITUTED 5, 6, 7, 8-TETRAHYDRO-PYRIDO[4, 3-D]PYRIMIDINE-2-YL COMPOUNDS AND 5, 6, 7, 8-TETRAHYDRO-QUINAZOLINE-2-YL COMPOUNDS Grünenthal GmbH (DE) 2007-01-17 EP claimed
WO-2005105759-A1 SUBSTITUTED 5, 6, 7, 8-TETRAHYDRO-PYRIDO[4, 3-D]PYRIMIDINE-2-YL COMPOUNDS AND 5, 6, 7, 8-TETRAHYDRO-QUINAZOLINE-2-YL COMPOUNDS Grünenthal GmbH (DE) 2005-11-10 WO claimed