SCHEMBL14865329

SCHEMBL14865329

C=C(NCc1ncc(Nc2c(F)cccc2C(F)(F)F)cc1Cl)[C@]1(NC(=O)CC(F)(F)F)CCOC1

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 3/20 0.34
BDKRB1 P46663 1/20 0.34
PTGS2 P35354 1/20 0.32
CNR2 P34972 2/20 0.31
OPRL1 P41146 1/20 0.31
PTGES O14684 1/20 0.31
JAK1 P23458 2/20 0.31
JAK3 P52333 2/20 0.31
JAK2 O60674 1/20 0.31
MAPK8 P45983 1/20 0.30
MAPK9 P45984 1/20 0.30
MAPK10 P53779 1/20 0.30
BACE1 P56817 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
SCHEMBL2810139 0.93 BDKRB1 (0.36) P2RX7BDKRB1PTGS2CNR2OPRL1
SCHEMBL14856842 0.85 P2RX7 (0.34) P2RX7BDKRB1PTGS2CNR2PTGES
SCHEMBL2809565 0.81 P2RX7 (0.37) P2RX7PTGS2CNR2PTGESJAK1
SCHEMBL14865362 0.81 P2RX7 (0.37) P2RX7PTGS2CNR2PTGESJAK1
SCHEMBL2808620 0.80 OPRL1 (0.37) P2RX7BDKRB1CNR2OPRL1BACE1
SCHEMBL2806537 0.79 P2RX7 (0.34) P2RX7CNR2OPRL1PTGESJAK1
SCHEMBL2809935 0.79 BDKRB1 (0.38) P2RX7BDKRB1CNR2PTGES
SCHEMBL185531 0.79 BDKRB1 (0.35) P2RX7BDKRB1CNR2OPRL1PTGES
SCHEMBL2811807 0.79 BDKRB1 (0.35) P2RX7BDKRB1CNR2OPRL1PTGES
SCHEMBL185877 0.79 P2RX7 (0.36) P2RX7PTGS2CNR2PTGESJAK1

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-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed