SCHEMBL10121101

SCHEMBL10121101

C=C(NCc1ccc(Oc2cccc3c2CCCC3)cc1)C1(NC(=O)c2cncnc2)CC1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 3/20 0.45
MAPK14 Q16539 6/20 0.38
HDAC6 Q9UBN7 2/20 0.37
CYP3A4 P08684 1/20 0.36
RXRA P19793 3/20 0.36
RXRB P28702 3/20 0.36
RXRG P48443 3/20 0.36
CXCR5 P32302 2/20 0.35
MGAM O43451 1/20 0.34
AMY1A P0DUB6 1/20 0.34
HTT P42858 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NPSR1 Q6W5P4 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
SCHEMBL765543 0.92 BDKRB1 (0.53) BDKRB1MAPK14HDAC6CYP3A4RXRA
SCHEMBL765624 0.86 MAPK14 (0.53) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL765612 0.79 BDKRB1 (0.45) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL765837 0.79 BDKRB1 (0.46) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL764461 0.77 BDKRB1 (0.61) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL764501 0.76 BDKRB1 (0.49) BDKRB1MAPK14CYP3A4
SCHEMBL12239067 0.76 BDKRB1 (0.60) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL10121171 0.76 BDKRB1 (0.46) BDKRB1MAPK14CYP3A4
SCHEMBL10121140 0.76 BDKRB1 (0.41) BDKRB1MAPK14CYP3A4HTTSMN1; SMN2
SCHEMBL764474 0.76 BDKRB1 (0.54) BDKRB1MAPK14CYP3A4HTTSMN1; 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