SCHEMBL756449

SCHEMBL756449

NC(=O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC3)cc2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.46
OPRM1 P35372 4/20 0.41
OPRD1 P41143 4/20 0.41
OPRK1 P41145 4/20 0.41
VNN1 O95497 1/20 0.39
PARP10 Q53GL7 5/20 0.39
PARP15 Q460N3 2/20 0.39
ALDH1A1 P00352 1/20 0.39
KMT2A Q03164 1/20 0.39
PARP14 Q460N5 1/20 0.39
PARP16 Q8N5Y8 1/20 0.39
PARP11 Q9NR21 1/20 0.39
PARP4 Q9UKK3 1/20 0.39
CYP3A4 P08684 4/20 0.38
MAPK14 Q16539 4/20 0.38
MMP13 P45452 3/20 0.38
HTT P42858 2/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
LMNA P02545 1/20 0.38
MMP2 P08253 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
SCHEMBL764455 0.90 BDKRB1 (0.57) BDKRB1OPRM1OPRD1OPRK1PARP10
SCHEMBL765832 0.81 BDKRB1 (0.54) BDKRB1VNN1PARP10PARP15PARP14
SCHEMBL14856425 0.80 BDKRB1 (0.48) BDKRB1ALDH1A1KMT2ACYP3A4HTT
SCHEMBL12239063 0.79 BDKRB1 (0.60) BDKRB1CYP3A4MAPK14MMP13HTT
SCHEMBL184989 0.79 BDKRB1 (0.50) BDKRB1CYP3A4FAAH
SCHEMBL758571 0.79 BDKRB1 (0.47) BDKRB1ALDH1A1KMT2ACYP3A4MAPK14
SCHEMBL764413 0.79 BDKRB1 (0.64) BDKRB1CYP3A4MAPK14MMP13HTT
SCHEMBL185605 0.78 FAAH (0.46) BDKRB1ALDH1A1CYP3A4SMN1; SMN2LMNA
SCHEMBL765558 0.78 BDKRB1 (0.50) BDKRB1OPRM1OPRD1OPRK1CYP3A4
SCHEMBL185085 0.78 BDKRB1 (0.47) BDKRB1ALDH1A1KMT2ACYP3A4SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2188254-B1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2012-03-21 EP disclosed