SCHEMBL877831

SCHEMBL877831

COC1C=C(C(=O)O)ON1[C@@H]1CCc2ccc(C(=O)N(C)C3CCN(c4ccnc(N(C)C)n4)CC3)cc21

nearest known ligand 0.34

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.34
KDM4A O75164 1/20 0.33
KDM4C Q9H3R0 1/20 0.33
DRD2 P14416 1/20 0.32
JAK2 O60674 1/20 0.32
JAK1 P23458 1/20 0.32
ACACB O00763 1/20 0.32
MCHR1 Q99705 1/20 0.31
OPRD1 P41143 2/20 0.31
KCNH2 Q12809 2/20 0.31
DRD3 P35462 1/20 0.30
ADORA2A P29274 1/20 0.30
ADORA1 P30542 1/20 0.30
TLR9 Q9NR96 1/20 0.30
TLR8 Q9NR97 1/20 0.30
TLR7 Q9NYK1 1/20 0.30

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
SCHEMBL877923 0.86 F10 (0.37) POLBKDM4AKDM4CDRD2JAK2
SCHEMBL15589877 0.80 OPRD1 (0.34) POLBKDM4AKDM4CDRD2JAK2
SCHEMBL877832 0.79 POLB (0.32) POLBKDM4AKDM4CDRD2JAK2
SCHEMBL785318 0.73 POLB (0.40) POLBDRD2ACACBOPRD1
SCHEMBL784917 0.73 WDR5 (0.39) JAK2JAK1ACACB
SCHEMBL876280 0.71 F10 (0.39) POLBKDM4AKDM4CDRD2MCHR1
SCHEMBL784916 0.71 ACACB (0.35) POLBDRD2JAK2JAK1ACACB
SCHEMBL785043 0.71 POLB (0.40) POLBDRD2ACACBMCHR1
SCHEMBL27920407 0.71 CA12 (0.40) POLBDRD2KCNH2
SCHEMBL784165 0.70 ALDH1A1 (0.41) JAK2JAK1

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
EP-2619178-A1 SUBSTITUTED BENZAMIDE COMPOUNDS Grünenthal GmbH (DE) 2013-07-31 EP claimed
WO-2012038081-A1 SUBSTITUTED BENZAMIDE COMPOUNDS Grünenthal GmbH (DE) 2012-03-29 WO claimed
US-8680159-B2 Bradykinin 1 receptor modulating compounds GRUENENTHAL GMBH (DE) 2014-03-25 US disclosed