SCHEMBL1645674

SCHEMBL1645674

C(=CC1CCNCC1)c1cncc(Oc2ccccc2)c1.C(=CC1CNC1)c1cncc(Oc2ccccc2)c1.CN1CC(C=Cc2cncc(Oc3ccccc3)c2)C1.CN1CCC(C=Cc2cncc(Oc3ccccc3)c2)CC1.CN1CCC[C@@H](C=Cc2cncc(Oc3ccccc3)c2)C1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 4/20 0.41
CHRNB4 P30926 4/20 0.41
CHRNA3 P32297 4/20 0.41
CHRNB3 Q05901 3/20 0.41
CHRNB1 P11230 2/20 0.41
CHRNA7 P36544 2/20 0.35
CHRNA4 P43681 2/20 0.35
CHUK O15111 1/20 0.34
DYRK3 O43781 1/20 0.34
ROCK2 O75116 1/20 0.34
MAP4K4 O95819 1/20 0.34
PIM1 P11309 1/20 0.34
PRKACA P17612 1/20 0.34
RPS6KB1 P23443 1/20 0.34
AKT1 P31749 1/20 0.34
CLK2 P49760 1/20 0.34
PRKX P51817 1/20 0.34
PRKG2 Q13237 1/20 0.34
ROCK1 Q13464 1/20 0.34
DYRK1A Q13627 1/20 0.34

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
SCHEMBL1645672 1.00 CHRNB2 (0.41) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL4752859 0.98 CHRNB2 (0.42) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL4752858 0.98 CHRNB2 (0.42) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL4752857 0.98 CHRNB2 (0.42) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL1645718 0.92 CHRNB2 (0.46) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL6229240 0.88 CHRNB2 (0.45) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL1347306 0.86 CHRNB2 (0.52) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL1347312 0.86 CHRNB2 (0.52) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL1347304 0.86 CHRNB2 (0.52) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1
SCHEMBL1347308 0.86 CHRNB2 (0.52) CHRNB2CHRNB4CHRNA3CHRNB3CHRNB1

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
JP-4663627-B2 2011-04-06 JP claimed
JP-2006519868-A 2006-08-31 JP claimed
EP-1601670-A1 ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF Targacept Inc. (US) 2005-12-07 EP claimed
WO-2004078752-A1 ARYLVINYLAZACYCLOALKANE COMPOUNDS AND METHODS OF PREPARATION AND USE THEREOF TARGACEPT INC. (US) 2004-09-16 WO claimed